2-(((2R)-2-AMINO-3-((E)-3-((2S)-2-(8-AMINO-1-(4-(2-PYRIDYLCARBAMOYL)PHENYL)IMIDAZO(1,5-A)PYRAZIN-3-YL)PYRROLIDIN-1-YL)-1-METHYL-3-OXO-PROP-1-ENYL)SULFANYL-PROPANOYL)AMINO)ACETIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H33N9O5S
Molecular Weight	643.716
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 2-(((2R)-2-AMINO-3-((E)-3-((2S)-2-(8-AMINO-1-(4-(2-PYRIDYLCARBAMOYL)PHENYL)IMIDAZO(1,5-A)PYRAZIN-3-YL)PYRROLIDIN-1-YL)-1-METHYL-3-OXO-PROP-1-ENYL)SULFANYL-PROPANOYL)AMINO)ACETIC ACID

Structure Search

SMILES

C\C(SC[C@H](N)C(=O)NCC(O)=O)=C/C(=O)N1CCC[C@H]1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5

InChI

InChIKey=SABSCBURWCAQPS-WGAMMNODSA-N

InChI=1S/C31H33N9O5S/c1-18(46-17-21(32)31(45)36-16-25(42)43)15-24(41)39-13-4-5-22(39)29-38-26(27-28(33)35-12-14-40(27)29)19-7-9-20(10-8-19)30(44)37-23-6-2-3-11-34-23/h2-3,6-12,14-15,21-22H,4-5,13,16-17,32H2,1H3,(H2,33,35)(H,36,45)(H,42,43)(H,34,37,44)/b18-15+/t21-,22-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C31H33N9O5S
Molecular Weight	643.716
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 01:44:10 GMT 2025` Edited by `admin` on `Wed Apr 02 01:44:10 GMT 2025`
Record UNII	F56FYJ46HD
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

2-(((2R)-2-AMINO-3-((E)-3-((2S)-2-(8-AMINO-1-(4-(2-PYRIDYLCARBAMOYL)PHENYL)IMIDAZO(1,5-A)PYRAZIN-3-YL)PYRROLIDIN-1-YL)-1-METHYL-3-OXO-PROP-1-ENYL)SULFANYL-PROPANOYL)AMINO)ACETIC ACID

Systematic Name

English

ACALABRUTINIB METABOLITE M7

Preferred Name

English

ACP-5531

Common Name

English

Code System Code Type Description

FDA UNII

F56FYJ46HD

Created by admin on Wed Apr 02 01:44:10 GMT 2025 , Edited by admin on Wed Apr 02 01:44:10 GMT 2025

PRIMARY

PUBCHEM

156596825

Created by admin on Wed Apr 02 01:44:10 GMT 2025 , Edited by admin on Wed Apr 02 01:44:10 GMT 2025

PRIMARY

Related Record Type Details


					I42748ELQW

Acalabrutinib

PARENT -> METABOLITE

Qualification:

PLASMA; URINE