Details of the Drug

General Information of Drug (ID: DMKXRJ4)

Drug Name
US8889696, 39
Synonyms CHEMBL3702566; SCHEMBL13385799; BDBM139539; US8889696, 39
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 417.5
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H16FN5OS
IUPAC Name
6-(4-fluorophenyl)sulfanyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
Canonical SMILES
CN1C2=NC(=NC=C2C=C(C1=O)SC3=CC=C(C=C3)F)NC4=CC5=C(C=C4)NC=C5
InChI
InChI=1S/C22H16FN5OS/c1-28-20-14(11-19(21(28)29)30-17-5-2-15(23)3-6-17)12-25-22(27-20)26-16-4-7-18-13(10-16)8-9-24-18/h2-12,24H,1H3,(H,25,26,27)
InChIKey
FJECSOOLAWUZAB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
70895719
ChEBI ID
CHEMBL3702566
TTD ID
D0T2KT
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
Protein kinase C zeta (PRKCZ) TTUWGRA KPCZ_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
Protein kinase C zeta (PRKCZ) DTT PRKCZ 5.78E-42 0.75 0.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Substituted pyrido[2,3-d]pyrimidin-7(8H)-ones and therapeutic uses thereof. US8889696.