iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1130

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2Cl)CC1
  • InChi: 
    InChI=1S/C36H41ClN6O5S2/c1-40(2)19-18-29(26-49-31-9-4-3-5-10-31)38-34-17-16-32(24-35(34)43(45)46)50(47,48)39-36(44)27-12-14-30(15-13-27)42-22-20-41(21-23-42)25-28-8-6-7-11-33(28)37/h3-17,24,29,38H,18-23,25-26H2,1-2H3,(H,39,44)/t29-/m1/s1
  • InChiKey: 
    RWLBWSRCYSNMQB-GDLZYMKVSA-N

External links


168317894

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. 23n

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 23n BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
17256834 23n B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5547 Navitoclax DB12340
0.4775 Venetoclax DB11581
0.4371 Sulfabenzamide DB09355
0.4213 ABT-639 DB15055
0.4062 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4042 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3977 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.3956 SC-74020 DB01630
0.3944 Quinethazone DB01325
0.3939 [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone DB01836
0.3908 Anatibant DB05038
0.3868 Fenquizone DB13708
0.3856 Avagacestat DB11893
0.3851 Saccharin DB12418
0.3843 Epitizide DB13989