iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 522

Identifiers

  • Canonical SMILES: 
    COCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2c1nc(c(s1)-c1ccccc1)-c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C30H29ClN4O4S/c1-39-15-14-32-29(38)25-21(17-36)23-16-34-22(8-5-9-24(34)37)27(25)35(23)30-33-26(18-10-12-20(31)13-11-18)28(40-30)19-6-3-2-4-7-19/h2-13,21,23,25,27,36H,14-17H2,1H3,(H,32,38)/t21-,23-,25+,27+/m0/s1
  • InChiKey: 
    TUWXDFQYVJARAO-JZEPBHRJSA-N

External links


44574949
CHEMBL502454

External search

Bibliography (1)

Publication Name
Marcaurelle LA, Johannes C, Yohannes D, Tillotson BP, Mann D. . Diversity-oriented synthesis of a cytisine-inspired pyridone library leading to the discovery of novel inhibitors of Bcl-2. Bioorganic & medicinal chemistry letters. 13d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.37 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 576.16 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 3.69
TPSA 95.00
RB 8
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19329314 13d BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.37
Ta Structure Name Drugbank ID
0.4830 Alpelisib DB12015
0.4571 Lintitript DB04867
0.4533 Vedroprevir DB12037
0.4404 Faldaprevir DB11808
0.4320 GS-9256 DB12876
0.4271 Ciluprevir DB05868
0.4242 Fenebrutinib DB14785
0.4173 Vintafolide DB05168
0.4135 LFF-571 DB13013
0.4122 Ziritaxestat DB15403
0.4087 Avatrombopag DB11995
0.4049 N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide DB06836
0.4000 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE DB07406
0.4000 Samatasvir DB12660
0.3996 GE-2270A DB02975