iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1126

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1F)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C44H48ClF4N7O4S3/c1-54(2)21-17-33(28-61-41-10-6-5-9-38(41)46)52-39-16-15-35(25-42(39)62(57,58)44(47,48)49)63(59,60)53-43-37-20-24-56(27-40(37)50-29-51-43)34-18-22-55(23-19-34)26-31-7-3-4-8-36(31)30-11-13-32(45)14-12-30/h3-16,25,29,33-34,52H,17-24,26-28H2,1-2H3,(H,50,51,53)/t33-/m1/s1
  • InChiKey: 
    YMIPNIGNZVFRRF-MGBGTMOVSA-N

External links


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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. 47

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 945.26 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 6.84
TPSA 127.84
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 47 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.60
Ta Structure Name Drugbank ID
0.4829 Navitoclax DB12340
0.3849 GDC-0349 DB13072
0.3805 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
0.3785 Sulfaisodimidine DB13283
0.3695 Presatovir DB12165
0.3605 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3598 Sparsentan DB12548
0.3574 Quinupristin DB01369
0.3528 PF-232798 DB14813
0.3512 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666
0.3494 Lenacapavir DB15673
0.3467 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE DB08164
0.3454 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3433 Sulfametomidine DB13485
0.3423 Encorafenib DB11718