Details of the Drug

General Information of Drug (ID: DMZWNO9)

Drug Name
BMS614
Synonyms BMS 614; BMS-614
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) 448.5
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C29H24N2O3
IUPAC Name
4-[(5,5-dimethyl-8-quinolin-3-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid
Canonical SMILES
CC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C
InChI
InChI=1S/C29H24N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-13,15-17H,14H2,1-2H3,(H,31,32)(H,33,34)
InChIKey
WGLMBRZXZDAQHP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
445091
ChEBI ID
CHEBI:132571
CAS Number
182135-66-6
TTD ID
D03DEJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Retinoic acid receptor alpha (RARA) TTW38KT RARA_HUMAN Antagonist [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 alpha (RARA) DTT RARA 4.46E-01 -0.04 -0.13
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: 2643).
2 Co-regulator recruitment and the mechanism of retinoic acid receptor synergy. Nature. 2002 Jan 10;415(6868):187-92.