AMCASERTIB

Investigational

Details

Stereochemistry	ACHIRAL
Molecular Formula	C31H33N5O2S
Molecular Weight	539.691
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=CC=C(C=C23)C4=CSC(=N4)C5=CC=CC=C5)=C1C

InChI

InChIKey=QDWKGEFGLQMDAM-ULJHMMPZSA-N

InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17-

HIDE SMILES / InChI

Description
Sources: http://www.bostonbiomedical.com/research-and-development/pipeline/ | http://www.ds-pharma.com/ir/news/pdf/ene20160519.pdf

Amcasertib is an orally administered investigational agent designed to inhibit cancer stemness pathways, including Nanog, by targeting stemness kinases. Amcasertib is undergoing multiple Phase I and Phase II studies as monotherapy and combination therapy for treating a range of tumor types.

Originator

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Homeobox protein NANOG 1 Target ID: Q9H9S0 Gene ID: 79923.0 Gene Symbol: NANOG Target Organism: Homo sapiens (Human) Sources: http://www.bostonbiomedical.com/boston-biomedical-data-at-asco-2015-highlights-potential-of-novel-investigational-cancer-stem-cell-pathway-inhibitors-bbi608-and-bbi503-in-multiple-cancer-types/	Inhibitor 8504

Conditions

Condition	Modality	Highest Phase	Product
Gastrointestinal stromal tumor 20 Sources: https://clinicaltrials.gov/ct2/show/NCT02232620 http://adisinsight.springer.com/drugs/800035716	Primary	Phase II 1147	Unknown Approved Use Unknown
Hepatocellular carcinoma 83 Sources: https://clinicaltrials.gov/ct2/show/NCT02279719 http://adisinsight.springer.com/drugs/800035716	Primary	Phase II 1147	Unknown Approved Use Unknown
Ovarian cancer 160 Sources: http://adisinsight.springer.com/drugs/800035716 https://clinicaltrials.gov/ct2/show/NCT02432690	Primary	Phase II 1147	Unknown Approved Use Unknown
Cancer 609 Sources: http://adisinsight.springer.com/drugs/800035716 https://clinicaltrials.gov/ct2/show/NCT02432690 https://clinicaltrials.gov/ct2/show/NCT02483247	Primary	Phase II 1147	Unknown Approved Use Unknown

C_max

Value	Dose	Co-administered	Analyte	Population
5.7 ng/mL EXPERIMENT https://www.ncbi.nlm.nih.gov/pubmed/31900032	0.4 mg single, oral dose: 0.4 mg route of administration: Oral experiment type: SINGLE co-administered:		PEMAFIBRATE plasma	Homo sapiens population: HEALTHY age: ADULT sex: UNKNOWN food status: UNKNOWN

AUC

Value	Dose	Co-administered	Analyte	Population
20 ng × h/mL EXPERIMENT https://www.ncbi.nlm.nih.gov/pubmed/31900032	0.4 mg single, oral dose: 0.4 mg route of administration: Oral experiment type: SINGLE co-administered:		PEMAFIBRATE plasma	Homo sapiens population: HEALTHY age: ADULT sex: UNKNOWN food status: UNKNOWN

Sourcing

Vendor/Aggregator	ID	URL
001 Chemical	DY34401	https://www.001chemical.com/chem/search?q=DY34401
ChemShuttle	186301	https://www.chemshuttle.com/catalogsearch/result/?q=186301
Compound Cloud	25190990
eMolecules	275091880	https://orderbb.emolecules.com/search/#?query=275091880
eMolecules	295161021	https://orderbb.emolecules.com/search/#?query=295161021
eMolecules	303452039	https://orderbb.emolecules.com/search/#?query=303452039
mcule	MCULE-8484026856	https://mcule.com/MCULE-8484026856/
Molcore	MC34401	http://www.molcore.com/CatMC34401.html
MolPort	MolPort-046-033-606	https://www.molport.com/shop/molecule-link/MolPort-046-033-606

Patents

Sample Use Guides

In Vivo Use Guide

Gastrointestinal Stromal Tumors: BBI503 will be administered orally, daily, in continuous 28-day cycles at a dose of 300 mg once daily.

Route of Administration: Oral

In Vitro Use Guide

Unknown

Name

Type

Language

amcasertib [INN]

Preferred Name

English

AMCASERTIB

Official Name

English

Amcasertib [WHO-DD]

Common Name

English

BBI503

Code

English

BBI-503

Code

English

AMCASERTIB [USAN]

Common Name

English

1H-PYRROLE-3-CARBOXAMIDE, N-(2-(DIETHYLAMINO)ETHYL)-5-((1,2-DIHYDRO-2-OXO-5-(2-PHENYL-4-THIAZOLYL)-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-

Systematic Name

English

Classification Tree Code System Code

NCI_THESAURUS

C129825