iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2035

Identifiers

  • Canonical SMILES: 
    C[C@H]1CN(C(=O)c2ccco2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)S(C)(=O)=O
  • IUPAC name: 
    1-[(2S)-4-(furan-2-carbonyl)-6-(4-methanesulfonylphenyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-1-yl]ethan-1-one
  • InChi: 
    InChI=1S/C23H22N2O5S/c1-15-14-24(23(27)22-5-4-12-30-22)21-13-18(8-11-20(21)25(15)16(2)26)17-6-9-19(10-7-17)31(3,28)29/h4-13,15H,14H2,1-3H3/t15-/m0/s1
  • InChiKey: 
    WVSGMQZUVMAABV-HNNXBMFYSA-N

External links


118078985
CHEMBL4205343

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 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 438.12 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 1.82
TPSA 87.90
RB 3
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 9 BRD4
Q9ESU6 		H33
P84243 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.80
10.1021/acsmedchemlett.7b00191 compound 9 BRD4
Q9ESU6 		H33
P84243 		Cellular assay cellular viability MV4-11 MV4-11 pIC50 (half maximal inhibitory concentration, -log10) 6.40
Ta Structure Name Drugbank ID
0.5300 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE DB07167
0.5222 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide DB08021
0.5026 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide DB07020
0.4681 Furosemide DB00695
0.4356 N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide DB03642
0.4336 Relacatib DB06367
0.4314 Bradanicline DB06090
0.4271 Vismodegib DB08828
0.4257 AZD-7295 DB12724
0.4231 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE DB07403
0.4231 Bentiromide DB00522
0.4201 Dibenzepin DB13225
0.4188 Vesnarinone DB12082
0.4171 Delparantag DB12955
0.4138 Mirfentanil DB09175