iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1073

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccc(cc2)C(F)(F)F)CC1
  • InChi: 
    InChI=1S/C37H41F3N6O5S2/c1-43(2)19-18-30(26-52-32-6-4-3-5-7-32)41-34-17-16-33(24-35(34)46(48)49)53(50,51)42-36(47)28-10-14-31(15-11-28)45-22-20-44(21-23-45)25-27-8-12-29(13-9-27)37(38,39)40/h3-17,24,30,41H,18-23,25-26H2,1-2H3,(H,42,47)/t30-/m1/s1
  • InChiKey: 
    OYQCZLSTAXXMNL-SSEXGKCCSA-N

External links


168317889

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. 23r

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 770.25 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 6.15
TPSA 130.81
RB 15
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 23r BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
17256834 23r B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5251 Navitoclax DB12340
0.4520 Venetoclax DB11581
0.4451 Sulfabenzamide DB09355
0.4127 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4106 CNV-2197944 DB15229
0.4105 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3947 SC-74020 DB01630
0.3927 AZD-7295 DB12724
0.3918 Saccharin DB12418
0.3908 Bitopertin DB12426
0.3901 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3876 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3821 Amisulpride DB06288
0.3815 N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE DB07476
0.3807 Thioproperazine DB01622