Details of the Drug

General Information of Drug (ID: DMI15VQ)

Drug Name
4-((+/-)-(1H-imidazol-1-yl)-(E)-methylretinoate
Synonyms CHEMBL224828; 4-((+/-)-(1H-imidazol-1-yl)-(E)-methylretinoate; BDBM50158415; 4-(1-Imidazolyl)retinoic acid methyl ester
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 380.5
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C24H32N2O2
IUPAC Name
methyl (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
Canonical SMILES
CC1=C(C(CCC1N2C=CN=C2)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC)/C)/C
InChI
InChI=1S/C24H32N2O2/c1-18(8-7-9-19(2)16-23(27)28-6)10-11-21-20(3)22(12-13-24(21,4)5)26-15-14-25-17-26/h7-11,14-17,22H,12-13H2,1-6H3/b9-7+,11-10+,18-8+,19-16+
InChIKey
LEOKNFOQHCUMCU-PFLBVIONSA-N
Cross-matching ID
PubChem CID
10786043
TTD ID
D07VYX

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]
Molecular Interaction Atlas (MIA) 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.