iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2039

Identifiers

  • Canonical SMILES: 
    CCC(=O)N1C(C)CN(C(=O)c2ccco2)c2cc(ccc12)-c1ccc(cc1)S(C)(=O)=O
  • IUPAC name: 
    1-[4-(furan-2-carbonyl)-6-(4-methanesulfonylphenyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-1-yl]propan-1-one
  • InChi: 
    InChI=1S/C24H24N2O5S/c1-4-23(27)26-16(2)15-25(24(28)22-6-5-13-31-22)21-14-18(9-12-20(21)26)17-7-10-19(11-8-17)32(3,29)30/h5-14,16H,4,15H2,1-3H3
  • InChiKey: 
    QKPQTHQXGQUXRX-UHFFFAOYSA-N

External links


146340782

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 12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.26 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 452.14 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 2.52
TPSA 87.90
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 12 BRD4
Q9ESU6 		H33
P84243 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.85
10.1021/acsmedchemlett.7b00191 compound 12 BRD4
Q9ESU6 		H33
P84243 		Cellular assay cellular viability MV4-11 MV4-11 pIC50 (half maximal inhibitory concentration, -log10) 6.26
Ta Structure Name Drugbank ID
0.5272 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE DB07167
0.5193 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide DB08021
0.5000 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide DB07020
0.4656 Furosemide DB00695
0.4400 N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide DB03642
0.4380 Relacatib DB06367
0.4363 Bradanicline DB06090
0.4249 Vismodegib DB08828
0.4236 AZD-7295 DB12724
0.4208 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE DB07403
0.4208 Bentiromide DB00522
0.4176 Dibenzepin DB13225
0.4167 Vesnarinone DB12082
0.4149 Delparantag DB12955
0.4124 Darexaban DB12289