TAK-441

Details

Stereochemistry	ACHIRAL
Molecular Formula	C28H31F3N4O6
Molecular Weight	576.5641
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCC1=CC2=C(C(OCC(F)(F)F)=C(N2C)C(=O)NC3CCN(CC3)C(=O)CO)C(=O)N1CC(=O)C4=CC=CC=C4

InChI

InChIKey=ZADWXQMNNVICKB-UHFFFAOYSA-N

InChI=1S/C28H31F3N4O6/c1-3-19-13-20-23(27(40)35(19)14-21(37)17-7-5-4-6-8-17)25(41-16-28(29,30)31)24(33(20)2)26(39)32-18-9-11-34(12-10-18)22(38)15-36/h4-8,13,18,36H,3,9-12,14-16H2,1-2H3,(H,32,39)

HIDE SMILES / InChI

Molecular Formula	C28H31F3N4O6
Molecular Weight	576.5641
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Smoothened homolog 20 Target ID: CHEMBL6080 Sources: https://www.ncbi.nlm.nih.gov/pubmed/22898254	Inhibitor 8504		4.4 nM [IC50]

C_max

Value	Dose	Analyte	Population
0.59 μg/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	50 mg single, oral dose: 50 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
0.93 μg/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	100 mg single, oral dose: 100 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
2.05 μg/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	200 mg single, oral dose: 200 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
2.81 μg/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	400 mg single, oral dose: 400 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
4.98 μg/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	800 mg single, oral dose: 800 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
9.07 μg/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	800 mg single, oral dose: 800 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
0.73 μg/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	50 mg 1 times / day multiple, oral dose: 50 mg route of administration: Oral experiment type: MULTIPLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
2.03 μg/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	100 mg 1 times / day multiple, oral dose: 100 mg route of administration: Oral experiment type: MULTIPLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
2.79 μg/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	200 mg 1 times / day multiple, oral dose: 200 mg route of administration: Oral experiment type: MULTIPLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
4.37 μg/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	400 mg 1 times / day multiple, oral dose: 400 mg route of administration: Oral experiment type: MULTIPLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
8.87 μg/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	800 mg 1 times / day multiple, oral dose: 800 mg route of administration: Oral experiment type: MULTIPLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
12.57 μg/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	1600 mg 1 times / day multiple, oral dose: 1600 mg route of administration: Oral experiment type: MULTIPLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN

AUC

Value	Dose	Analyte	Population
5.51 μg × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	50 mg single, oral dose: 50 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
18.35 μg × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	100 mg single, oral dose: 100 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
26.3 μg × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	200 mg single, oral dose: 200 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
59.22 μg × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	400 mg single, oral dose: 400 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
125.55 μg × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	800 mg single, oral dose: 800 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
199.88 μg × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	800 mg single, oral dose: 800 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
8.68 μg × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	50 mg 1 times / day multiple, oral dose: 50 mg route of administration: Oral experiment type: MULTIPLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
23.11 μg × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	100 mg 1 times / day multiple, oral dose: 100 mg route of administration: Oral experiment type: MULTIPLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
31.35 μg × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	200 mg 1 times / day multiple, oral dose: 200 mg route of administration: Oral experiment type: MULTIPLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
49.17 μg × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	400 mg 1 times / day multiple, oral dose: 400 mg route of administration: Oral experiment type: MULTIPLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
127.33 μg × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	800 mg 1 times / day multiple, oral dose: 800 mg route of administration: Oral experiment type: MULTIPLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
183 μg × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	1600 mg 1 times / day multiple, oral dose: 1600 mg route of administration: Oral experiment type: MULTIPLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN

T_1/2

Value	Dose	Analyte	Population
13.5 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	50 mg single, oral dose: 50 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
16.4 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	100 mg single, oral dose: 100 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
17.1 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	200 mg single, oral dose: 200 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
13.8 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	400 mg single, oral dose: 400 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
20.9 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	800 mg single, oral dose: 800 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
22.6 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/25501576/	800 mg single, oral dose: 800 mg route of administration: Oral experiment type: SINGLE co-administered:	TAK-441 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN

F_unbound

Value	Dose	Co-administered	Analyte	Population
12.3% EXPERIMENT https://aacrjournals.org/cancerres/article/71/8_Supplement/4508/573400/Abstract-4508-Nonclinical-pharmacokinetics-of-TAK	unknown, unknown		TAK-441 plasma	Homo sapiens population: UNKNOWN age: UNKNOWN sex: UNKNOWN food status: UNKNOWN

PubMed

Title	Date	PubMed
Discovery of the investigational drug TAK-441, a pyrrolo[3,2-c]pyridine derivative, as a highly potent and orally active hedgehog signaling inhibitor: modification of the core skeleton for improved solubility.	2012-09-15	22898254

Patents

Substance Class	Chemical Created by `admin` on `Wed Apr 02 11:39:42 GMT 2025` Edited by `admin` on `Wed Apr 02 11:39:42 GMT 2025`
Record UNII	CY3QT94KWP
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

6-ETHYL-N-(1-(HYDROXYACETYL)PIPERIDIN-4-YL)-1-METHYL-4-OXO-5-(2-OXO-2-PHENYLETHYL)-3-(2,2,2-TRIFLUOROETHOXY)-4,5-DIHYDRO-1H-PYRROLO(3,2-C)PYRIDINE-2-CARBOXAMIDE

Preferred Name

English

TAK-441

Common Name

English

Code System Code Type Description

NCI_THESAURUS

C116874