iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 417

Identifiers

  • Canonical SMILES: 
    OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@H]([C@@H]1C(=O)NCCCN1CCCC1)N2c1nc(c(s1)-c1ccccc1)-c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C34H36ClN5O3S/c35-24-14-12-22(13-15-24)30-32(23-8-2-1-3-9-23)44-34(37-30)40-27-20-39-26(10-6-11-28(39)42)31(40)29(25(27)21-41)33(43)36-16-7-19-38-17-4-5-18-38/h1-3,6,8-15,25,27,29,31,41H,4-5,7,16-21H2,(H,36,43)/t25-,27-,29+,31+/m0/s1
  • InChiKey: 
    FRVRETVPMVMMPI-FVRFUWMBSA-N

External links


44574947
CHEMBL501763

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. 13c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 629.22 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 4.22
TPSA 89.01
RB 9
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 13c BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.52
19329314 13c B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.24
Ta Structure Name Drugbank ID
0.5016 Alpelisib DB12015
0.4700 Lintitript DB04867
0.4293 Vedroprevir DB12037
0.4184 Avatrombopag DB11995
0.4171 Faldaprevir DB11808
0.4120 N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide DB06836
0.4107 (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
0.4105 GS-9256 DB12876
0.4094 LFF-571 DB13013
0.4077 Vintafolide DB05168
0.4070 Ziritaxestat DB15403
0.4051 Fenebrutinib DB14785
0.4046 Lusutrombopag DB13125
0.4036 Ciluprevir DB05868
0.4023 N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide DB02295