benazeprilat   

GtoPdb Ligand ID: 6375

Synonyms: CGS-14831
benazeprilat is an approved drug (FDA (1991))
Compound class: Synthetic organic
Comment: This is the active metabolite (drug) of the prodrug benazepril
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 106.94
Molecular weight 396.17
XLogP 2.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CN1C(=O)C(CCc2c1cccc2)NC(C(=O)O)CCc1ccccc1
Isomeric SMILES OC(=O)CN1C(=O)[C@H](CCc2c1cccc2)N[C@H](C(=O)O)CCc1ccccc1
InChI InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1
InChI Key MADRIHWFJGRSBP-ROUUACIJSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1991))
Prodrug benazepril
IUPAC Name
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
International Nonproprietary Names
INN number INN
6128 benazeprilat
Synonyms
CGS-14831
Database Links
CAS Registry No. 89747-91-1 (source: PubChem)
ChEMBL Ligand CHEMBL1192519
GtoPdb PubChem SID 178102993
PubChem CID 5463984
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