Details of the Drug

General Information of Drug (ID: DMMJDYI)

Drug Name
BMY-30123
Synonyms Retinoic acid 4-acetamidophenyl ester; 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-2(E),4(E),6(E),8(E)-nonatetraenoic acid 4-acetamidophenyl ester
Indication
Disease Entry ICD 11 Status REF
Acne vulgaris ED80 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 433.6
Logarithm of the Partition Coefficient (xlogp) 7.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C28H35NO3
IUPAC Name
(4-acetamidophenyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
Canonical SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC2=CC=C(C=C2)NC(=O)C)/C)/C
InChI
InChI=1S/C28H35NO3/c1-20(12-17-26-22(3)11-8-18-28(26,5)6)9-7-10-21(2)19-27(31)32-25-15-13-24(14-16-25)29-23(4)30/h7,9-10,12-17,19H,8,11,18H2,1-6H3,(H,29,30)/b10-7+,17-12+,20-9+,21-19+
InChIKey
LQBHPDDJEMOJQA-ABRSJASVSA-N
Cross-matching ID
PubChem CID
6505275
CAS Number
1959588-74-9
TTD ID
D0W9JH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Retinoic acid receptor (RAR) TTOD7B3 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 800003321)
2 The pharmacology of a novel topical retinoid, BMY 30123: comparison with tretinoin. J Pharm Pharmacol. 1992 May;44(5):379-86.