iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2047

Identifiers

  • Canonical SMILES: 
    C[C@H]1CN(C(=O)c2ccco2)c2cc(ccc2N1C=O)-c1ccc(cc1)S(C)(=O)=O
  • IUPAC name: 
    (2S)-4-(furan-2-carbonyl)-6-(4-methanesulfonylphenyl)-2-methyl-1,2,3,4-tetrahydroquinoxaline-1-carbaldehyde
  • InChi: 
    InChI=1S/C22H20N2O5S/c1-15-13-23(22(26)21-4-3-11-29-21)20-12-17(7-10-19(20)24(15)14-25)16-5-8-18(9-6-16)30(2,27)28/h3-12,14-15H,13H2,1-2H3/t15-/m0/s1
  • InChiKey: 
    HDWZYYBGRVSDHC-HNNXBMFYSA-N

External links


118079722
CHEMBL4217584

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 11

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 424.11 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 1.78
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 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
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