N-DESMETHYLAPALUTAMIDE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C20H13F4N5O2S
Molecular Weight	463.408
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

NC(=O)C1=CC=C(C=C1F)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F

InChI

InChIKey=BAANHOAPFBHUDX-UHFFFAOYSA-N

InChI=1S/C20H13F4N5O2S/c21-14-7-10(2-3-12(14)16(26)30)29-18(32)28(17(31)19(29)4-1-5-19)11-6-13(20(22,23)24)15(8-25)27-9-11/h2-3,6-7,9H,1,4-5H2,(H2,26,30)

HIDE SMILES / InChI

Molecular Formula	C20H13F4N5O2S
Molecular Weight	463.408
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:30:18 UTC 2023` Edited by `admin` on `Sat Dec 16 14:30:18 UTC 2023`
Record UNII	13RV85F63R
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

N-DESMETHYLAPALUTAMIDE

Common Name

English

ARN-000308

Code

English

APALUTAMIDE METABOLITE M3

Common Name

English

JNJ-56142060

Code

English

BENZAMIDE, 4-(7-(6-CYANO-5-(TRIFLUOROMETHYL)-3-PYRIDINYL)-8-OXO-6-THIOXO-5,7-DIAZASPIRO(3.4)OCT-5-YL)-2-FLUORO-

Systematic Name

English

ARN000308

Code

English

4-(7-(6-CYANO-5-(TRIFLUOROMETHYL)PYRIDIN-3-YL)-8-OXO-6-THIOXO-5,7-DIAZASPIRO(3.4)OCTAN-5-YL)-2-FLUOROBENZAMIDE

Systematic Name

English

Code System Code Type Description

CAS

1332391-11-3

Created by admin on Sat Dec 16 14:30:18 UTC 2023 , Edited by admin on Sat Dec 16 14:30:18 UTC 2023

PRIMARY

PUBCHEM

86683490

Created by admin on Sat Dec 16 14:30:19 UTC 2023 , Edited by admin on Sat Dec 16 14:30:19 UTC 2023

PRIMARY

EPA CompTox

DTXSID501336279

Created by admin on Sat Dec 16 14:30:19 UTC 2023 , Edited by admin on Sat Dec 16 14:30:19 UTC 2023

PRIMARY

FDA UNII

13RV85F63R

Created by admin on Sat Dec 16 14:30:19 UTC 2023 , Edited by admin on Sat Dec 16 14:30:19 UTC 2023

PRIMARY

Related Record Type Details


					EJC4C3UYXH

ANDROGEN RECEPTOR

TARGET -> INHIBITOR

Qualification:

IC50

Amount:


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Interaction Type:

BINDING

Amount:


					13RV85F63R

N-DESMETHYLAPALUTAMIDE

EXCRETED UNCHANGED

Qualification:

FECAL

Amount:


					13RV85F63R

N-DESMETHYLAPALUTAMIDE

EXCRETED UNCHANGED

Qualification:

URINE

Amount:


					RU3465V8V1

GABAA RECEPTOR

TARGET -> INHIBITOR

Comments:

OFF-TARGET ACTIVITY: INHIBITING LIGAND BINDING TO GABAA CHLORIDE ION CHANNEL

Amount:


					SEV29N8JND

POTASSIUM VOLTAGE-GATED CHANNEL SUBFAMILY H MEMBER 2

OFF-TARGET->INHIBITOR

Qualification:

IC50

Amount:


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Interaction Type:

BINDING

Amount:

Related Record Type Details


					4T36H88UA7

APALUTAMIDE

PARENT -> METABOLITE ACTIVE

Comments:

M3 was approximately 3-fold less potent than APALUTAMIDE

Name	Property Type	Parameters
Volume of Distribution	PHARMACOKINETIC	ROUTE OF ADMINISTRATION PHARMACOKINETIC

Biological Half-life	PHARMACOKINETIC	ROUTE OF ADMINISTRATION PHARMACOKINETIC

Cmax	PHARMACOKINETIC	DOSE PHARMACOKINETIC ROUTE OF ADMINISTRATION PHARMACOKINETIC