iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2043

Identifiers

  • Canonical SMILES: 
    COC(=O)N1[C@@H](C)CN(C(=O)c2ccco2)c2cc(ccc12)-c1ccc(cc1)S(C)(=O)=O
  • IUPAC name: 
    methyl (2S)-4-(furan-2-carbonyl)-6-(4-methanesulfonylphenyl)-2-methyl-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
  • InChi: 
    InChI=1S/C23H22N2O6S/c1-15-14-24(22(26)21-5-4-12-31-21)20-13-17(8-11-19(20)25(15)23(27)30-2)16-6-9-18(10-7-16)32(3,28)29/h4-13,15H,14H2,1-3H3/t15-/m0/s1
  • InChiKey: 
    FNGHABKDXSWAPR-HNNXBMFYSA-N

External links


118317783
CHEMBL4209209

External search

Bibliography (1)

Publication Name
Millan David S., Kayser-Bricker Katherine J., Martin Matthew W., Talbot Adam C., Schiller Shawn E. R., Herbertz Torsten, Williams Grace L., Luke George P., Hubbs Stephen, Alvarez Morales Monica A., Cardillo Daniel, Troccolo Paul, Mendes Rachel L., McKinnon Crystal. . Design and Optimization of Benzopiperazines as Potent Inhibitors of BET Bromodomains ACS Medicinal Chemistry Letters. compound 14

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.49 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 454.12 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 2.44
TPSA 97.13
RB 4
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acsmedchemlett.7b00191 compound 14 BRD4
Q9ESU6 		H33
P84243 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 6.19
10.1021/acsmedchemlett.7b00191 compound 14 BRD4
Q9ESU6 		H33
P84243 		Cellular assay cellular viability MV4-11 MV4-11 pIC50 (half maximal inhibitory concentration, -log10) 6.49
Ta Structure Name Drugbank ID
0.4900 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE DB07167
0.4822 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide DB08021
0.4810 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide DB07020
0.4627 Furosemide DB00695
0.4350 Ombitasvir DB09296
0.4268 N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide DB03642
0.4250 Relacatib DB06367
0.4167 Opaviraline DB07884
0.4150 Delparantag DB12955
0.4061 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE DB07403
0.4061 Bentiromide DB00522
0.4059 Revefenacin DB11855
0.4038 Vismodegib DB08828
0.4037 AZD-7295 DB12724
0.4029 Vesnarinone DB12082