iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1212

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2cccnc2)CC1
  • IUPAC name: 
    N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-pyridin-3-ylphenyl)methyl]piperazin-1-yl]benzamide
  • InChi: 
    InChI=1S/C41H45N7O5S2/c1-45(2)22-20-34(30-54-36-11-4-3-5-12-36)43-39-19-18-37(27-40(39)48(50)51)55(52,53)44-41(49)31-14-16-35(17-15-31)47-25-23-46(24-26-47)29-33-9-6-7-13-38(33)32-10-8-21-42-28-32/h3-19,21,27-28,34,43H,20,22-26,29-30H2,1-2H3,(H,44,49)/t34-/m1/s1
  • InChiKey: 
    KPJCNJSKWMADIG-UUWRZZSWSA-N

External links


16109095
CHEMBL221750
17266509

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. 23k

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 779.29 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 5.66
TPSA 143.70
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 23k BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
17256834 23k B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5145 Navitoclax DB12340
0.4608 Venetoclax DB11581
0.4384 CNV-2197944 DB15229
0.4198 LY-3039478 DB12050
0.4085 TAK-901 DB12756
0.4046 N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide DB06933
0.3992 Bitopertin DB12426
0.3957 CGS-27023 DB07556
0.3951 WAY-151693 DB02071
0.3904 Sulfabenzamide DB09355
0.3898 AZD-7295 DB12724
0.3885 Omidenepag isopropyl DB15071
0.3876 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.3855 Zafirlukast DB00549
0.3811 Elismetrep DB15287