Details of the Drug

General Information of Drug (ID: DMRT7G3)

Drug Name
BMS641
Synonyms BMS-641; BMS 641
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 414.9
Logarithm of the Partition Coefficient (xlogp) 7.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C27H23ClO2
IUPAC Name
3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid
Canonical SMILES
CC1(CC=C(C2=C1C=CC(=C2)/C=C/C3=C(C=C(C=C3)C(=O)O)Cl)C4=CC=CC=C4)C
InChI
InChI=1S/C27H23ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-14,16-17H,15H2,1-2H3,(H,29,30)/b10-8+
InChIKey
FRTYVAKGTFXRNY-CSKARUKUSA-N
Cross-matching ID
PubChem CID
22737393
TTD ID
D09RNF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Retinoic acid receptor beta (RARB) TTISP28 RARB_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Retinoic acid receptor beta (RARB) DTT RARB 9.92E-02 -0.05 -0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2651).
2 Rational design of RAR-selective ligands revealed by RARbeta crystal stucture. EMBO Rep. 2004 Sep;5(9):877-82.