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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

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=CC=CC=N5

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

Approval Year

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
ACP-5531
Common Name English
ACALABRUTINIB METABOLITE M7
Common Name English
Code System Code Type Description
FDA UNII
F56FYJ46HD
Created by admin on Sat Dec 16 14:53:49 GMT 2023 , Edited by admin on Sat Dec 16 14:53:49 GMT 2023
PRIMARY
PUBCHEM
156596825
Created by admin on Sat Dec 16 14:53:49 GMT 2023 , Edited by admin on Sat Dec 16 14:53:49 GMT 2023
PRIMARY