Details of the Drug

General Information of Drug (ID: DMNC1A3)

Drug Name
HOE-065
Synonyms 2-[N-[(S)-1-Ethoxycarbonyl-3-phenylpropyl]-L-alanyl]-(1S,3S,5S)-2-azabicyclo[3.3.0]octane-3-carboxylic acid n-octyl ester maleate
Indication
Disease Entry ICD 11 Status REF
Cognitive impairment 6D71 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 644.8
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 20
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 10
Chemical Identifiers
Formula
C35H52N2O9
IUPAC Name
(E)-but-2-enedioic acid;octyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
Canonical SMILES
CCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC.C(=C/C(=O)O)\\C(=O)O
InChI
InChI=1S/C31H48N2O5.C4H4O4/c1-4-6-7-8-9-13-21-38-31(36)28-22-25-17-14-18-27(25)33(28)29(34)23(3)32-26(30(35)37-5-2)20-19-24-15-11-10-12-16-24;5-3(6)1-2-4(7)8/h10-12,15-16,23,25-28,32H,4-9,13-14,17-22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-,25-,26-,27-,28-;/m0./s1
InChIKey
RCEDCOCCCMIKCY-ZVCJTHDASA-N
Cross-matching ID
PubChem CID
6444220
CAS Number
123060-44-6
TTD ID
D0K7TX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholine release (Ach rele) TTZJD1B NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006815)
2 Effects of the novel compound, Hoe 065, upon impaired learning and memory in rodents. Eur J Pharmacol. 1989 Nov 14;171(1):79-85.