Details of the Drug

General Information of Drug (ID: DM6QT9P)

Drug Name
BIBB-515
Synonyms
BIBB 515; BIBB-515; 156635-05-1; UNII-CG2Q6688S4; CHEMBL417571; CG2Q6688S4; (4-Chloro-phenyl)-{4-[4-(4,5-dihydro-oxazol-2-yl)-benzylidene]-piperidin-1-yl}-methanone; (4-chloro-phenyl)-(4-[4-(4,5-dihydro-oxazol-2-yl)-benzylidene]-piperidin-1-yl)-methanone; AC1L9UY8; SCHEMBL3676833; CTK8E8258; DTXSID00333401; MolPort-009-019-333; ZINC598970; BDBM50128071; RT-011501; J-009325; 1-(4-Chlorobenzoyl)-4-((4-(2-oxazolin-2-yl) benzylidene))piperidine; Piperidine, 1-(4-chlorobenzoyl)-4-((4-(4,5-dihydro-2-oxazolyl)phenyl)methylene)-
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 380.9
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H21ClN2O2
IUPAC Name
(4-chlorophenyl)-[4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methylidene]piperidin-1-yl]methanone
Canonical SMILES
C1CN(CCC1=CC2=CC=C(C=C2)C3=NCCO3)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H21ClN2O2/c23-20-7-5-19(6-8-20)22(26)25-12-9-17(10-13-25)15-16-1-3-18(4-2-16)21-24-11-14-27-21/h1-8,15H,9-14H2
InChIKey
JQNWPWUJMRAASQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
501398
ChEBI ID
CHEMBL417571
CAS Number
156635-05-1
TTD ID
D0I2YV
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
Lanosterol synthase (LSS) TT7O8ZA ERG7_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Effects of a novel 2,3-oxidosqualene cyclase inhibitor on cholesterol biosynthesis and lipid metabolism in vivo. J Lipid Res. 1997 Mar;38(3):564-75.