U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C26H23N7O3
Molecular Weight 481.5069
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ACP-5825

SMILES

CC#CC(=O)N1CC[C@@]([H])([C@@]1([H])c2nc(-c3ccc(cc3)C(=O)Nc4ccccn4)c5c(N)nccn52)O

InChI

InChIKey=JLQHSMSOSJOYDH-AVRDEDQJSA-N
InChI=1S/C26H23N7O3/c1-2-5-20(35)32-14-11-18(34)22(32)25-31-21(23-24(27)29-13-15-33(23)25)16-7-9-17(10-8-16)26(36)30-19-6-3-4-12-28-19/h3-4,6-10,12-13,15,18,22,34H,11,14H2,1H3,(H2,27,29)(H,28,30,36)/t18-,22-/m0/s1

HIDE SMILES / InChI

Molecular Formula C26H23N7O3
Molecular Weight 481.5069
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 10:20:58 UTC 2021
Edited
by admin
on Sat Jun 26 10:20:58 UTC 2021
Record UNII
8I3QYV605N
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ACP-5825
Common Name English
4-(8-AMINO-3-((2R,3S)-1-BUT-2-YNOYL-3-HYDROXY-PYRROLIDIN-2-YL)IMIDAZO(1,5-A)PYRAZIN-1-YL)-N-(2-PYRIDYL)BENZAMIDE
Systematic Name English
ACALABRUTINIB METABOLITE M14
Common Name English
Code System Code Type Description
FDA UNII
8I3QYV605N
Created by admin on Sat Jun 26 10:20:58 UTC 2021 , Edited by admin on Sat Jun 26 10:20:58 UTC 2021
PRIMARY
PUBCHEM
145996809
Created by admin on Sat Jun 26 10:20:58 UTC 2021 , Edited by admin on Sat Jun 26 10:20:58 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE