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]
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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
TTD ID: D08JCL

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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Molecular Interaction Atlas (MIA)

MIA Detail

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 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.