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
Topological Polar Surface Area (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
TTD ID
D0T2KT

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.
2 Compounds, formulations, and methods of protein kinase C inhibition. US8889672.
3 Bisindolylmaleimide inhibitors of protein kinase C. Further conformational restriction of a tertiary amine side chain, Bioorg. Med. Chem. Lett. 4(11):1303-1308 (1994).
4 Synthesis of bisindolylmaleimide macrocycles, Bioorg. Med. Chem. Lett. 5(18):2093-2096 (1995).
5 Inhibitors of protein kinase C. 1. 2,3-Bisarylmaleimides. J Med Chem. 1992 Jan;35(1):177-84.
6 Protein kinase C zeta isoform is critical for proliferation in human glioblastoma cell lines. J Neurooncol. 2000 Apr;47(2):109-15.
7 (S)-13-[(dimethylamino)methyl]-10,11,14,15-tetrahydro-4,9:16, 21-dimetheno-1H, 13H-dibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecene-1,3(2H... J Med Chem. 1996 Jul 5;39(14):2664-71.
8 Novel protein kinase C inhibitors: synthesis and PKC inhibition of beta-substituted polythiophene derivatives. Bioorg Med Chem Lett. 1999 Aug 2;9(15):2279-82.
9 Multivariate analysis by the minimum spanning tree method of the structural determinants of diphenylethylenes and triphenylacrylonitriles implicate... J Med Chem. 1992 Feb 7;35(3):573-83.