Details of the Drug

General Information of Drug (ID: DMHAVYS)

Drug Name
Y-9680
Synonyms
isopropyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate; 350997-33-0; ISOPROPYL 2-AMINO-4-(3,4-DIMETHOXYPHENYL)-THIOPHENE-3-CARBOXYLATE; propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate; AC1LI5BZ; CBMicro_031058; MixCom6_001362; Oprea1_764229; SCHEMBL12632700; CHEMBL2393423; CTK6J7310; US8889672, PKCzI-diMeO; ZINC442750; BDBM139464; ZX-AN001734; ALBB-001750; MFCD01923453; STK348738; BBL016154; AKOS000304253; MCULE-6167327602; BIM-0031131.P001; TR-051961; Y-9680; SR-01000228616; SR-01000228616-1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 321.4
Topological Polar Surface Area (xlogp) 4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H19NO4S
IUPAC Name
propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
Canonical SMILES
CC(C)OC(=O)C1=C(SC=C1C2=CC(=C(C=C2)OC)OC)N
InChI
InChI=1S/C16H19NO4S/c1-9(2)21-16(18)14-11(8-22-15(14)17)10-5-6-12(19-3)13(7-10)20-4/h5-9H,17H2,1-4H3
InChIKey
WEHPOCNINSGWET-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
874670
TTD ID
D0CV8T

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.