iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2041

Identifiers

  • Canonical SMILES: 
    C[C@H]1CN(C(=O)C2CC2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)S(C)(=O)=O
  • IUPAC name: 
    1-[(2S)-4-cyclopropanecarbonyl-6-(4-methanesulfonylphenyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-1-yl]ethan-1-one
  • InChi: 
    InChI=1S/C22H24N2O4S/c1-14-13-23(22(26)17-4-5-17)21-12-18(8-11-20(21)24(14)15(2)25)16-6-9-19(10-7-16)29(3,27)28/h6-12,14,17H,4-5,13H2,1-3H3/t14-/m0/s1
  • InChiKey: 
    GRNBUOALSCLXHX-AWEZNQCLSA-N

External links


118080153
CHEMBL4216188

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 16

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.08 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 412.15 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 1.69
TPSA 74.76
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 16 BRD4
Q9ESU6 		H33
P84243 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.77
10.1021/acsmedchemlett.7b00191 compound 16 BRD4
Q9ESU6 		H33
P84243 		Cellular assay cellular viability MV4-11 MV4-11 pIC50 (half maximal inhibitory concentration, -log10) 6.08
Ta Structure Name Drugbank ID
0.4959 Nefiracetam DB13082
0.4919 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID DB07762
0.4915 Etidocaine DB08987
0.4786 Diampromide DB01502
0.4715 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE DB07813
0.4682 Ropivacaine DB00296
0.4682 Bupivacaine DB00297
0.4682 Levobupivacaine DB01002
0.4667 Amenamevir DB11701
0.4603 Mepivacaine DB00961
0.4546 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One DB03475
0.4526 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone DB02058
0.4518 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4485 (2S,2'S)-2,2'-(1,2-Hydrazinediylbis{methylene[(2S)-1-oxo-2,1-hexanediyl]imino})bis(6-amino-N-phenylhexanamide) DB03648
0.4483 Prilocaine DB00750