iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 124

Identifiers

  • Canonical SMILES: 
    C[C@H](N1CCC(CC1)N1CCc2c(C1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN2CCN(C)CC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1cc(F)ccc1-c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C48H55ClF4N8O4S3/c1-33(43-28-36(50)12-14-41(43)34-8-10-35(49)11-9-34)60-21-17-38(18-22-60)61-23-19-42-45(30-61)54-32-55-47(42)57-68(64,65)40-13-15-44(46(29-40)67(62,63)48(51,52)53)56-37(31-66-39-6-4-3-5-7-39)16-20-59-26-24-58(2)25-27-59/h3-15,28-29,32-33,37-38,56H,16-27,30-31H2,1-2H3,(H,54,55,57)/t33-,37+/m0/s1
  • InChiKey: 
    QMGQISZMOZNURR-DYKQPOOOSA-N

External search

Bibliography (1)

Publication Name
Karen Miller-Moslin, Bakary-Barry Toure, Michael Scott Visser, Naeem Yusuff, Novartis Ag. . Sulfonamides as inhibitors of bcl-2 family proteins for the treatment of cancer None. 35

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 1014.31 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 7.19
TPSA 131.08
RB 16
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2011029842 35 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.10
Ta Structure Name Drugbank ID
0.5124 Navitoclax DB12340
0.4080 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE DB06899
0.3833 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666
0.3811 Quinupristin DB01369
0.3794 PF-232798 DB14813
0.3792 Sparsentan DB12548
0.3787 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE DB08164
0.3736 Lenacapavir DB15673
0.3714 GDC-0349 DB13072
0.3696 Presatovir DB12165
0.3636 PF-03814735 DB13059
0.3626 Sulfaisodimidine DB13283
0.3592 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3589 Nelivaptan DB12643
0.3562 ABT-639 DB15055