iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2032

Identifiers

  • Canonical SMILES: 
    C[C@H]1CN(C(=O)c2ccco2)c2cc(ccc2N1C(C)=O)-c1cnn(C)c1
  • IUPAC name: 
    1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoxalin-1-yl]ethan-1-one
  • InChi: 
    InChI=1S/C20H20N4O3/c1-13-11-23(20(26)19-5-4-8-27-19)18-9-15(16-10-21-22(3)12-16)6-7-17(18)24(13)14(2)25/h4-10,12-13H,11H2,1-3H3/t13-/m0/s1
  • InChiKey: 
    ZAAQDDYAHFDBQN-ZDUSSCGKSA-N

External links


118079489
CHEMBL4217059

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 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.68 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 364.15 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 1.41
TPSA 71.58
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 10 BRD4
Q9ESU6 		H33
P84243 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 6.42
10.1021/acsmedchemlett.7b00191 compound 10 BRD4
Q9ESU6 		H33
P84243 		Cellular assay cellular viability MV4-11 MV4-11 pIC50 (half maximal inhibitory concentration, -log10) 6.68
Ta Structure Name Drugbank ID
0.5376 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE DB07167
0.5255 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide DB07020
0.4973 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide DB08021
0.4579 Vesnarinone DB12082
0.4481 Bentiromide DB00522
0.4434 Mirfentanil DB09175
0.4428 Prazosin DB00457
0.4415 Delparantag DB12955
0.4344 Pf-04531083 DB12468
0.4343 Piromelatine DB12288
0.4327 Bradanicline DB06090
0.4229 Volasertib DB12062
0.4167 Darexaban DB12289
0.4122 PF-06815345 DB14862
0.4097 (6R)-Folinic acid DB03256