candoxatrilat   Click here for help

GtoPdb Ligand ID: 6491

Synonyms: UK-69578
Compound class: Synthetic organic
Comment: Drug produced by metabolism of candoxatril prodrug. This ligand is represented in PubChem by the entry CID 443380.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 122.16
Molecular weight 399.23
XLogP 0.89
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COCCOCC(C(=O)O)CC1(CCCC1)C(=O)NC1CCC(CC1)C(=O)O
Isomeric SMILES COCCOC[C@@H](C(=O)O)CC1(CCCC1)C(=O)N[C@@H]1CC[C@@H](CC1)C(=O)O
InChI InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,15-,16+/m0/s1
InChI Key ACZWIDANLCXHBM-HRCADAONSA-N
Classification Click here for help
Compound class Synthetic organic
Prodrug candoxatril
IUPAC Name Click here for help
cis-4-[({1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentyl}carbonyl)amino]cyclohexanecarboxylic acid
International Nonproprietary Names Click here for help
INN number INN
6557 candoxatrilat
Synonyms Click here for help
UK-69578
Database Links Click here for help
CAS Registry No. 123122-54-3 (source: PubChem)
ChEBI CHEBI:3354
ChEMBL Ligand CHEMBL434492
GtoPdb PubChem SID 178103105
PubChem CID 443380
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