GS-563117

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H18FN7O2
Molecular Weight	431.4224
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC[C@H](NC1=C2NC(=O)NC2=NC=N1)C3=NC4=C(C(=O)N3C5=CC=CC=C5)C(F)=CC=C4

InChI

InChIKey=PEYAOBRJGKFVDV-AWEZNQCLSA-N

InChI=1S/C22H18FN7O2/c1-2-14(26-18-17-19(25-11-24-18)29-22(32)28-17)20-27-15-10-6-9-13(23)16(15)21(31)30(20)12-7-4-3-5-8-12/h3-11,14H,2H2,1H3,(H3,24,25,26,28,29,32)/t14-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C22H18FN7O2
Molecular Weight	431.4224
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:15:57 UTC 2023` Edited by `admin` on `Sat Dec 16 08:15:57 UTC 2023`
Record UNII	W99Y3YHO0I
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

GS-563117

Common Name

English

(S)-5-FLUORO-2-(1-((8-OXO-8,9-DIHYDRO-7H-PURIN-6-YL)AMINO)PROPYL)-3-PHENYLQUINAZOLIN-4(3H)-ONE

Systematic Name

English

IDELALISIB METABOLITE M30A

Common Name

English

Code System Code Type Description

FDA UNII

W99Y3YHO0I

Created by admin on Sat Dec 16 08:15:58 UTC 2023 , Edited by admin on Sat Dec 16 08:15:58 UTC 2023

PRIMARY

PUBCHEM

121490153

Created by admin on Sat Dec 16 08:15:58 UTC 2023 , Edited by admin on Sat Dec 16 08:15:58 UTC 2023

PRIMARY

Related Record Type Details


					L9DP834D1P

CYTOCHROME P450 2C9

METABOLIC ENZYME -> INHIBITOR

Amount:


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Interaction Type:

BINDING

Amount:


					22ES734693

MULTIDRUG RESISTANCE PROTEIN 1

TRANSPORTER -> SUBSTRATE

Comments:

IN VITRO

Amount:


					AIN96D6SGL

OATP1B1

TRANSPORTER -> INHIBITOR

Comments:

IN VITRO

Amount:


					081I12ZA58

CYTOCHROME P450 2C19

METABOLIC ENZYME -> INHIBITOR

Amount:


					66DDF797LP

OATP-8

TRANSPORTER -> INHIBITOR

Comments:

IN VITRO

Amount:


					0RFO7VC96N

URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 1A1

METABOLIC ENZYME -> INHIBITOR

Amount:


					76UB6O122H

ATP-BINDING CASSETTE SUB-FAMILY G MEMBER 2

TRANSPORTER -> SUBSTRATE

Comments:

IN VITRO

Amount:


					L0423Z5LDW

CYTOCHROME P450 2C8

METABOLIC ENZYME -> INHIBITOR

Amount:


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> INHIBITOR

Amount:

Related Record Type Details


					YG57I8T5M0

IDELALISIB

PARENT -> METABOLITE INACTIVE

Interaction Type:

MAJOR

Qualification:

PLASMA

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Volume of Distribution	PHARMACOKINETIC