iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 920

Identifiers

  • Canonical SMILES: 
    CN(C)CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2c1nc(c(s1)-c1ccccc1)-c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C31H32ClN5O3S/c1-35(2)16-15-33-30(40)26-22(18-38)24-17-36-23(9-6-10-25(36)39)28(26)37(24)31-34-27(19-11-13-21(32)14-12-19)29(41-31)20-7-4-3-5-8-20/h3-14,22,24,26,28,38H,15-18H2,1-2H3,(H,33,40)/t22-,24-,26+,28+/m0/s1
  • InChiKey: 
    OLLOCGKHFIQEMT-SFNAGVRGSA-N

External links


44574943
CHEMBL451196

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. 13a

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 589.19 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 3.76
TPSA 89.01
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19329314 13a BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.70
19329314 13a B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.24
Ta Structure Name Drugbank ID
0.5000 Alpelisib DB12015
0.4640 Lintitript DB04867
0.4320 Vedroprevir DB12037
0.4210 Avatrombopag DB11995
0.4197 Faldaprevir DB11808
0.4137 (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
0.4129 GS-9256 DB12876
0.4115 LFF-571 DB13013
0.4107 N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide DB06836
0.4097 Vintafolide DB05168
0.4097 Ziritaxestat DB15403
0.4076 Fenebrutinib DB14785
0.4062 Ciluprevir DB05868
0.4050 Samatasvir DB12660
0.4034 Lusutrombopag DB13125