iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 705

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(C)(C)C)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C49H66ClN7O4S3/c1-48(2,3)63(58,59)46-29-41(17-18-44(46)53-38(20-25-55(6)7)33-62-40-11-9-8-10-12-40)64(60,61)54-47-42-23-28-57(32-45(42)51-34-52-47)39-21-26-56(27-22-39)31-36-19-24-49(4,5)30-43(36)35-13-15-37(50)16-14-35/h8-18,29,34,38-39,53H,19-28,30-33H2,1-7H3,(H,51,52,54)/t38-/m1/s1
  • InChiKey: 
    QFZPSPVEMUQYCP-KXQOOQHDSA-N

External links


168318128

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. 17

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 947.40 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 6.71
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 17 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.66
Ta Structure Name Drugbank ID
0.5922 Navitoclax DB12340
0.4158 Venetoclax DB11581
0.3788 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3761 Presatovir DB12165
0.3664 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol DB08448
0.3636 Cyclothiazide DB00606
0.3571 GDC-0349 DB13072
0.3567 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
0.3566 Quinupristin DB01369
0.3558 Sulfaisodimidine DB13283
0.3554 Vintafolide DB05168
0.3550 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07323
0.3550 Tianeptine DB09289
0.3529 Henatinib DB13019
0.3497 SU-11652 DB08009