iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1407

Identifiers

  • Canonical SMILES: 
    CN1CCN(CC[C@H](CSc2ccccc2F)Nc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc2ncnc3CN(CCc23)C2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)CC1
  • InChi: 
    InChI=1S/C47H53ClF4N8O4S3/c1-57-24-26-58(27-25-57)20-16-36(31-65-44-9-5-4-8-41(44)49)55-42-15-14-38(28-45(42)66(61,62)47(50,51)52)67(63,64)56-46-40-19-23-60(30-43(40)53-32-54-46)37-17-21-59(22-18-37)29-34-6-2-3-7-39(34)33-10-12-35(48)13-11-33/h2-15,28,32,36-37,55H,16-27,29-31H2,1H3,(H,53,54,56)/t36-/m1/s1
  • InChiKey: 
    YFAUSZFDWXUZEQ-PSXMRANNSA-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. 56

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.57 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 1000.30 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.67
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 56 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.57
Ta Structure Name Drugbank ID
0.5016 Navitoclax DB12340
0.4007 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
0.3774 GDC-0349 DB13072
0.3768 Sparsentan DB12548
0.3750 Presatovir DB12165
0.3746 Quinupristin DB01369
0.3696 Sulfaisodimidine DB13283
0.3651 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3624 ABT-639 DB15055
0.3621 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666
0.3576 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE DB08164
0.3567 Lenacapavir DB15673
0.3563 Encorafenib DB11718
0.3546 PF-232798 DB14813
0.3533 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800