Details of the Drug

General Information of Drug (ID: DMP8SIV)

Drug Name
BMS-187745
Synonyms 157124-84-0; CHEMBL351151
Indication
Disease Entry ICD 11 Status REF
Hyperlipidaemia 5C80 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 386.4
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H19O7PS
IUPAC Name
(1S)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
Canonical SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)CCC[C@@H](P(=O)(O)O)S(=O)(=O)O
InChI
InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m0/s1
InChIKey
RCGCZPXSRLLKCK-INIZCTEOSA-N
Cross-matching ID
PubChem CID
153978
CAS Number
157126-18-6
TTD ID
D0W1MX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Squalene synthetase (FDFT1) TTFQEO5 FDFT_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hyperlipidaemia
ICD Disease Classification 5C80
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Squalene synthetase (FDFT1) DTT FDFT1 7.85E-01 -0.09 -0.38
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Potential role of nonstatin cholesterol lowering agents. IUBMB Life. 2011 Nov;63(11):964-71.
2 Phosphonosulfonates are potent, selective inhibitors of dehydrosqualene synthase and staphyloxanthin biosynthesis in Staphylococcus aureus. J Med Chem. 2009 Feb 26;52(4):976-88.