iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 630

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2cccc(Cl)c2)CC1
  • InChi: 
    InChI=1S/C36H41ClN6O5S2/c1-40(2)18-17-30(26-49-32-9-4-3-5-10-32)38-34-16-15-33(24-35(34)43(45)46)50(47,48)39-36(44)28-11-13-31(14-12-28)42-21-19-41(20-22-42)25-27-7-6-8-29(37)23-27/h3-16,23-24,30,38H,17-22,25-26H2,1-2H3,(H,39,44)/t30-/m1/s1
  • InChiKey: 
    DBUSEADEVKSVOU-SSEXGKCCSA-N

External links


168318158

External search

Bibliography (1)

Publication Name
Bruncko M, Oost TK, Belli BA, Ding H, Joseph MK, Kunzer A, Martineau D, McClellan WJ, Mitten M, Ng SC, Nimmer PM, Oltersdorf T, Park CM, Petros AM, Shoemaker AR, Song X, Wang X, Wendt MD, Zhang H, Fesik SW, Rosenberg SH, Elmore SW. . Studies leading to potent, dual inhibitors of Bcl-2 and Bcl-xL. Journal of medicinal chemistry. 23o

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 736.23 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 5.71
TPSA 130.81
RB 14
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
17256834 23o BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.77
17256834 23o B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5591 Navitoclax DB12340
0.4757 Venetoclax DB11581
0.4424 Sulfabenzamide DB09355
0.4105 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4084 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4024 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.3991 SC-74020 DB01630
0.3991 ABT-639 DB15055
0.3981 Quinethazone DB01325
0.3980 [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone DB01836
0.3948 Avagacestat DB11893
0.3905 Fenquizone DB13708
0.3895 Saccharin DB12418
0.3885 Anatibant DB05038
0.3878 Epitizide DB13989