Details of the Drug

General Information of Drug (ID: DMHJCGV)

Drug Name
Candoxatril
Synonyms
UK 79300; Candoxatril [USAN:INN:BAN]; UK-79,300; Candoxatril (JAN/USAN/INN); Cyclohexanecarboxylic acid, 4-(((1-(2-carboxy-3-(2-methoxyethoxy)propyl)cyclopentyl)carbonyl)-amino)-, (4(S)-cis); [4(S)-cis]-4-[[[1-[3-[(2,3-dihydro-1H-indeb5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl]carbonyl]amino]cyclohexanecarboxylic acid; Cis-4-{[(1-{(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl}cyclopentyl)carbonyl]amino}cyclohexanecarboxylic acid; (alphaS)-1-((cis-4-Carboxycyclohexyl)carbamoyl)-alpha-((2-methoxyethoxy)methyl)cyclopentanepropionic acid; 3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester; 4-[[1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxyethoxymethyl)-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid; 4-[[1-[3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxyethoxymethyl)-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Phase 3 [1]
Therapeutic Class
Antihypertensive Agents
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 515.6
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C29H41NO7
IUPAC Name
4-[[1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxyethoxymethyl)-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
Canonical SMILES
COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=C(CCC4)C=C3
InChI
InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21?,23-,24?/m0/s1
InChIKey
ZTWZVMIYIIVABD-RZMWZJFBSA-N
Cross-matching ID
PubChem CID
5362417
ChEBI ID
CHEMBL3353
CAS Number
123122-55-4
UNII
ACP75508EE
DrugBank ID
DB00616
TTD ID
D0WF7K

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutral endopeptidase (MME) TT5TKPM NEP_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6492).
2 Neutral endopeptidase inhibitor suppresses the early phase of atrial electrical remodeling in a canine rapid atrial pacing model. Indian Pacing Electrophysiol J. 2008 Apr 1;8(2):102-13.