Details of the Drug

General Information of Drug (ID: DM9BYJ0)

Drug Name
Methyl 2-amino-4-phenylthiophene-3-carboxylate
Synonyms
methyl 2-amino-4-phenylthiophene-3-carboxylate; 67171-55-5; 2-Amino-4-phenyl-thiophene-3-carboxylic acid methyl ester; 2-Amino-4-phenylthiophene-3-carboxylic acid methyl ester; 2-amino-4-phenylthiophene-3-carboxylic acidmethyl ester; AC1LEGNM; SMR000122717; ChemDiv3_014276; MLS000523644; SCHEMBL688523; METHYL2-AMINO-4-PHENYLTHIOPHENE-3-CARBOXYLATE; CHEMBL1456242; CTK6I8713; ZINC52966; DTXSID30350681; HMS1513I20; BDBM139491; HMS2354F24; KS-00003KD2; ALBB-001671; BBL015795; SBB006989; MFCD01050444; 7878AE; STK256668; AKOS000220131; FS
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 233.29
Topological Polar Surface Area (xlogp) 3.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H11NO2S
IUPAC Name
methyl 2-amino-4-phenylthiophene-3-carboxylate
Canonical SMILES
COC(=O)C1=C(SC=C1C2=CC=CC=C2)N
InChI
InChI=1S/C12H11NO2S/c1-15-12(14)10-9(7-16-11(10)13)8-5-3-2-4-6-8/h2-7H,13H2,1H3
InChIKey
KHNSKPUYBBZGLW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
685886
CAS Number
67171-55-5
TTD ID
D03VKC

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.