iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 478

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccc(F)cc2)CC1
  • InChi: 
    InChI=1S/C36H41FN6O5S2/c1-40(2)19-18-30(26-49-32-6-4-3-5-7-32)38-34-17-16-33(24-35(34)43(45)46)50(47,48)39-36(44)28-10-14-31(15-11-28)42-22-20-41(21-23-42)25-27-8-12-29(37)13-9-27/h3-17,24,30,38H,18-23,25-26H2,1-2H3,(H,39,44)/t30-/m1/s1
  • InChiKey: 
    BCINWVNNPJMMRO-SSEXGKCCSA-N

External links


168318202

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. 23q

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 720.26 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 5.22
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 23q BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
17256834 23q B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5370 Navitoclax DB12340
0.4520 Venetoclax DB11581
0.4451 Sulfabenzamide DB09355
0.4180 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4127 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4074 ABT-639 DB15055
0.3918 Saccharin DB12418
0.3908 Bitopertin DB12426
0.3886 SC-74020 DB01630
0.3886 Amisulpride DB06288
0.3846 Avagacestat DB11893
0.3839 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3839 CNV-2197944 DB15229
0.3815 N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE DB07476
0.3807 Thioproperazine DB01622