Details of the Drug

General Information of Drug (ID: DMKLYCV)

Drug Name
US9127005, P0L
Synonyms CHEMBL3902347; SCHEMBL11991856; BDBM179736; US9127005, P0L
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 460.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C27H29FN4O2
IUPAC Name
N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide
Canonical SMILES
C[C@@H](CN1CCC2(CC1)[C@H](CNC2=O)C3=CC=C(C=C3)F)NC(=O)C4=CC5=CC=CC=C5N=C4
InChI
InChI=1S/C27H29FN4O2/c1-18(31-25(33)21-14-20-4-2-3-5-24(20)29-15-21)17-32-12-10-27(11-13-32)23(16-30-26(27)34)19-6-8-22(28)9-7-19/h2-9,14-15,18,23H,10-13,16-17H2,1H3,(H,30,34)(H,31,33)/t18-,23+/m0/s1
InChIKey
VALMDDHRZJXVOR-FDDCHVKYSA-N
Cross-matching ID
PubChem CID
50902705
TTD ID
D0OX9E

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.