Details of the Drug

General Information of Drug (ID: DM3R7BT)

Drug Name
US9127005, P2B
Synonyms SCHEMBL12965084; CHEMBL3910701; BDBM179743; US9127005, P2B
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 427.5
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H27F2N3O2
IUPAC Name
4-fluoro-N-[(2S)-1-[4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide
Canonical SMILES
C[C@@H](CN1CCC2(CC1)C(CNC2=O)C3=CC=C(C=C3)F)NC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C24H27F2N3O2/c1-16(28-22(30)18-4-8-20(26)9-5-18)15-29-12-10-24(11-13-29)21(14-27-23(24)31)17-2-6-19(25)7-3-17/h2-9,16,21H,10-15H2,1H3,(H,27,31)(H,28,30)/t16-,21?/m0/s1
InChIKey
ZRRZCDIHCHFDRR-BJQOMGFOSA-N
Cross-matching ID
PubChem CID
50902792
TTD ID
D09BSA

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 Isoform selective phospholipase D inhibitors. US9127005.