Details of the Drug

General Information of Drug (ID: DMTPNI4)

Drug Name
BMS-480404
Synonyms
UNII-T78485CEYD; BMS-480404; T78485CEYD; CHEMBL378857; 533889-36-0; BDBM50192462; Benzeneacetic acid, 2,3-bis((2-chlorophenyl)methoxy)-alpha-hydroxy-, (alphaS)-; (S)-2-(2,3-bis(2-chlorobenzyloxy)phenyl)-2-hydroxyacetic acid
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): 0 Molecular Weight (mw) 433.3
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H18Cl2O5
IUPAC Name
(2S)-2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-hydroxyacetic acid
Canonical SMILES
C1=CC=C(C(=C1)COC2=CC=CC(=C2OCC3=CC=CC=C3Cl)[C@@H](C(=O)O)O)Cl
InChI
InChI=1S/C22H18Cl2O5/c23-17-9-3-1-6-14(17)12-28-19-11-5-8-16(20(25)22(26)27)21(19)29-13-15-7-2-4-10-18(15)24/h1-11,20,25H,12-13H2,(H,26,27)/t20-/m0/s1
InChIKey
NCWQPARYSYJFNI-FQEVSTJZSA-N
Cross-matching ID
PubChem CID
16046219
ChEBI ID
CHEMBL378857
CAS Number
533889-36-0
TTD ID
D0WF7I
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fatty acid-binding protein 4 (FABP4) TTHWMFZ FABP4_HUMAN Inhibitor [1]
Fatty acid-binding protein 5 (FABP5) TTNT2S6 FABP5_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 NMR structure of a potent small molecule inhibitor bound to human keratinocyte fatty acid-binding protein. J Med Chem. 2006 Aug 10;49(16):5013-7.