Details of the Drug

General Information of Drug (ID: DM1RKWV)

Drug Name
ONO-3805
Synonyms
ONO-3805; CHEMBL24470; BDBM50057482; 4-(2-{4-[1-(4-Isobutyl-phenyl)-ethoxy]-2,3-dimethyl-benzoylamino}-phenoxy)-butyric acid; 4-(2-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-2,3-dimethyl-benzoylamino}-phenoxy)-butyric acid
Indication
Disease Entry ICD 11 Status REF
Prostate disease GA91 Discontinued in Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 503.6
Logarithm of the Partition Coefficient (xlogp) 6.8
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C31H37NO5
IUPAC Name
4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid
Canonical SMILES
CC1=C(C=CC(=C1C)O[C@@H](C)C2=CC=C(C=C2)CC(C)C)C(=O)NC3=CC=CC=C3OCCCC(=O)O
InChI
InChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34)/t23-/m0/s1
InChIKey
XWNSOVPLENXWNU-QHCPKHFHSA-N
Cross-matching ID
PubChem CID
11504627
ChEBI ID
CHEMBL24470
TTD ID
D08JCL
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Oxo-5-alpha-steroid 4-dehydrogenase (SRD5A) TT2A0DR S5A1_HUMAN ; S5A2_HUMAN ; PORED_HUMAN Modulator [2]
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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 800003081)
2 Significant role of 5 alpha-reductase on feedback effects of androgen in rat anterior pituitary cells demonstrated with a nonsteroidal 5 alpha-redu... J Androl. 1994 Nov-Dec;15(6):521-7.