iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2037

Identifiers

  • Canonical SMILES: 
    C[C@H]1CN(C(=O)c2ccco2)c2cc(ccc2N1C(C)=O)-c1ccccc1
  • IUPAC name: 
    1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-phenyl-1,2,3,4-tetrahydroquinoxalin-1-yl]ethan-1-one
  • InChi: 
    InChI=1S/C22H20N2O3/c1-15-14-23(22(26)21-9-6-12-27-21)20-13-18(17-7-4-3-5-8-17)10-11-19(20)24(15)16(2)25/h3-13,15H,14H2,1-2H3/t15-/m0/s1
  • InChiKey: 
    KNFQVRRKTXLXDN-HNNXBMFYSA-N

External links


118079690
CHEMBL4207530
9GY

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 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.46 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 360.15 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 2.98
TPSA 53.76
RB 2
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 7 BRD4
Q9ESU6 		H33
P84243 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.80
10.1021/acsmedchemlett.7b00191 compound 7 BRD4
Q9ESU6 		H33
P84243 		Cellular assay cellular viability MV4-11 MV4-11 pIC50 (half maximal inhibitory concentration, -log10) 6.46
Ta Structure Name Drugbank ID
0.5915 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE DB07167
0.5644 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide DB08021
0.5222 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide DB07020
0.4733 Dibenzepin DB13225
0.4643 Delparantag DB12955
0.4566 Vesnarinone DB12082
0.4565 Mirfentanil DB09175
0.4546 Bentiromide DB00522
0.4521 Bradanicline DB06090
0.4465 Darexaban DB12289
0.4387 Balicatib DB12239
0.4385 AZD-7295 DB12724
0.4320 Fexaramine DB02545
0.4278 Furosemide DB00695
0.4267 Furoyl-Leucine DB02215