iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2033

Identifiers

  • Canonical SMILES: 
    C[C@H]1CN(C(=O)C2CC2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(=O)N1CCNCC1
  • IUPAC name: 
    1-[(2S)-4-cyclopropanecarbonyl-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-1-yl]ethan-1-one
  • InChi: 
    InChI=1S/C26H30N4O3/c1-17-16-29(26(33)21-7-8-21)24-15-22(9-10-23(24)30(17)18(2)31)19-3-5-20(6-4-19)25(32)28-13-11-27-12-14-28/h3-6,9-10,15,17,21,27H,7-8,11-14,16H2,1-2H3/t17-/m0/s1
  • InChiKey: 
    QKBAGTPAMDGHFQ-KRWDZBQOSA-N

External links


118078887
CHEMBL4208315

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 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 446.23 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 1.61
TPSA 77.54
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 20 BRD4
Q9ESU6 		H33
P84243 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 6.42
10.1021/acsmedchemlett.7b00191 compound 20 BRD4
Q9ESU6 		H33
P84243 		Cellular assay cellular viability MV4-11 MV4-11 pIC50 (half maximal inhibitory concentration, -log10) 6.92
Ta Structure Name Drugbank ID
0.5535 AZD-7295 DB12724
0.5462 Balicatib DB12239
0.5448 Delparantag DB12955
0.5378 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID DB07762
0.5308 Dibenzepin DB13225
0.5245 Bentiromide DB00522
0.5232 Vesnarinone DB12082
0.5172 Fexaramine DB02545
0.5101 Revefenacin DB11855
0.5079 Evocalcet DB12388
0.5046 Histapyrrodine DB13479
0.5000 Ombitasvir DB09296
0.4964 Darexaban DB12289
0.4957 Benzylfentanyl DB09182
0.4928 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One DB03475