Details of the Drug

General Information of Drug (ID: DMKYB4D)

Drug Name

4-((+/-)-(1H-imidazol-1-yl)-(E)-retinoic acid

Synonyms

CHEMBL57765; 4-((+/-)-(1H-imidazol-1-yl)-(E)-retinoic acid; SCHEMBL1234027; 4-(1-Imidazolyl)retinoic acid; BDBM50091698; (2E,4E,6E,8E)-9-(3-Imidazol-1-yl-2,6,6-trimethyl-cyclohex-1-enyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

366.5

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H30N2O2
IUPAC Name: (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Canonical SMILES: CC1=C(C(CCC1N2C=CN=C2)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
InChI: InChI=1S/C23H30N2O2/c1-17(7-6-8-18(2)15-22(26)27)9-10-20-19(3)21(11-12-23(20,4)5)25-14-13-24-16-25/h6-10,13-16,21H,11-12H2,1-5H3,(H,26,27)/b8-6+,10-9+,17-7+,18-15+
InChIKey: MRFBVQCSZMKBFY-UBFIAYEVSA-N

Cross-matching ID

PubChem CID: 9951075
TTD ID: D0F8JO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cytochrome P450 26 (CYP26A1)	TTD7Q0R	CP26A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel retinoic acid metabolism blocking agents endowed with multiple biological activities are efficient growth inhibitors of human breast and pros... J Med Chem. 2004 Dec 30;47(27):6716-29.