Details of the Drug

General Information of Drug (ID: DM8B1Q4)

Drug Name
US8889672, 252-036-001
Synonyms SCHEMBL13837647; CHEMBL2393427; BDBM139472; US8889672, 252-036-001
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 369.4
Topological Polar Surface Area (xlogp) 4.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H19NO4S
IUPAC Name
benzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
Canonical SMILES
COC1=C(C=C(C=C1)C2=CSC(=C2C(=O)OCC3=CC=CC=C3)N)OC
InChI
InChI=1S/C20H19NO4S/c1-23-16-9-8-14(10-17(16)24-2)15-12-26-19(21)18(15)20(22)25-11-13-6-4-3-5-7-13/h3-10,12H,11,21H2,1-2H3
InChIKey
DXFCCKZJJXVRFH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71009752
TTD ID
D0Y7KX

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 Compounds, formulations, and methods of protein kinase C inhibition. US8889672.
2 Substituted pyrido[2,3-d]pyrimidin-7(8H)-ones and therapeutic uses thereof. US8889696.
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.