iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 714

Identifiers

  • Canonical SMILES: 
    CCN1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc2ncnc3CN(CCc23)C2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)CC1
  • InChi: 
    InChI=1S/C48H56ClF3N8O4S3/c1-2-57-26-28-58(29-27-57)22-18-38(33-65-40-9-4-3-5-10-40)55-44-17-16-41(30-46(44)66(61,62)48(50,51)52)67(63,64)56-47-43-21-25-60(32-45(43)53-34-54-47)39-19-23-59(24-20-39)31-36-8-6-7-11-42(36)35-12-14-37(49)15-13-35/h3-17,30,34,38-39,55H,2,18-29,31-33H2,1H3,(H,53,54,56)/t38-/m1/s1
  • InChiKey: 
    PKUWTSLEHNOKOL-KXQOOQHDSA-N

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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. 23

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.29 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 996.32 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.84
TPSA 131.08
RB 17
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 23 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.29
Ta Structure Name Drugbank ID
0.5128 Navitoclax DB12340
0.4146 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
0.3854 GDC-0349 DB13072
0.3846 Sulfaisodimidine DB13283
0.3780 Presatovir DB12165
0.3776 Quinupristin DB01369
0.3729 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3718 Sparsentan DB12548
0.3655 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3591 PF-03814735 DB13059
0.3587 Dubermatinib DB15187
0.3549 Nelivaptan DB12643
0.3547 Elobixibat DB12486
0.3529 Anatibant DB05038
0.3529 Bleomycin DB00290