Details of the Drug

General Information of Drug (ID: DMPH05Y)

Drug Name
US9453017, 2
Synonyms SCHEMBL14833317; CHEMBL3947795; BDBM247410; US9453017, 2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 497.4
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C25H29BrN4O2
IUPAC Name
(1R,2S)-N-[(2S)-1-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide
Canonical SMILES
C[C@@H](CN1CCC(CC1)N2C3=C(C=C(C=C3)Br)NC2=O)NC(=O)[C@@H]4C[C@@H]4C5=CC=CC=C5
InChI
InChI=1S/C25H29BrN4O2/c1-16(27-24(31)21-14-20(21)17-5-3-2-4-6-17)15-29-11-9-19(10-12-29)30-23-8-7-18(26)13-22(23)28-25(30)32/h2-8,13,16,19-21H,9-12,14-15H2,1H3,(H,27,31)(H,28,32)/t16-,20+,21+/m0/s1
InChIKey
JSVNNLRZCJAYTQ-ZLGUVYLKSA-N
Cross-matching ID
PubChem CID
74763829
TTD ID
D0X0NV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phospholipase D1 (PLD1) TT3T17P PLD1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Phospholipase D1 (PLD1) DTT PLD1 7.36E-01 0.08 0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Antiviral therapies with phospholipase D inhibitors. US9453017.