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)

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 800003321)
2	The pharmacology of a novel topical retinoid, BMY 30123: comparison with tretinoin. J Pharm Pharmacol. 1992 May;44(5):379-86.