Details of the Drug

General Information of Drug (ID: DMVFBHD)

Drug Name
US9187437, 24
Synonyms SCHEMBL876114; CHEMBL3909228; BDBM192144; US9187437, 24
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 481.4
Logarithm of the Partition Coefficient (xlogp) 8.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C26H26Cl2N4O
IUPAC Name
3-[3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl]-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole
Canonical SMILES
C1CCC(CC1)(CCC2=NC(=NO2)C3=CC=CC(=C3)CN4C=NC(=C4Cl)Cl)C5=CC=CC=C5
InChI
InChI=1S/C26H26Cl2N4O/c27-23-24(28)32(18-29-23)17-19-8-7-9-20(16-19)25-30-22(33-31-25)12-15-26(13-5-2-6-14-26)21-10-3-1-4-11-21/h1,3-4,7-11,16,18H,2,5-6,12-15,17H2
InChIKey
TVHRMMKSOSXQRC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56949017
ChEBI ID
CHEMBL3909228
TTD ID
D0RQ0B
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
Sphingosine-1-phosphate receptor 3 (S1PR3) TTDYP7I S1PR3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Substituted oxadiazole compounds. US9187437.