iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2034

Identifiers

  • Canonical SMILES: 
    C[C@H]1CN(C(=O)C2CC2)c2cc(ccc2N1C(C)=O)-c1cnn(c1)C1CNC1
  • IUPAC name: 
    1-[(2S)-6-[1-(azetidin-3-yl)-1H-pyrazol-4-yl]-4-cyclopropanecarbonyl-2-methyl-1,2,3,4-tetrahydroquinoxalin-1-yl]ethan-1-one
  • InChi: 
    InChI=1S/C21H25N5O2/c1-13-11-24(21(28)15-3-4-15)20-7-16(5-6-19(20)26(13)14(2)27)17-8-23-25(12-17)18-9-22-10-18/h5-8,12-13,15,18,22H,3-4,9-11H2,1-2H3/t13-/m0/s1
  • InChiKey: 
    CNZQNIGFBSQECU-ZDUSSCGKSA-N

External links


118079235
CHEMBL4203456

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 19

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 7.22 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 379.20 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 0.80
TPSA 75.05
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 19 BRD4
Q9ESU6 		H33
P84243 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 7.22
10.1021/acsmedchemlett.7b00191 compound 19 BRD4
Q9ESU6 		H33
P84243 		Cellular assay cellular viability MV4-11 MV4-11 pIC50 (half maximal inhibitory concentration, -log10) 6.57
Ta Structure Name Drugbank ID
0.4528 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One DB03475
0.4519 Danicopan DB15401
0.4497 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE DB08087
0.4444 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID DB07762
0.4393 Delparantag DB12955
0.4389 Itacitinib DB12154
0.4330 PF-477736 DB12611
0.4279 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE DB07059
0.4229 ABT-288 DB15192
0.4201 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID DB07882
0.4198 Volasertib DB12062
0.4190 GI-181771X DB12309
0.4176 SB-705498 DB11883
0.4167 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE DB07813
0.4167 Vesnarinone DB12082