iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 458

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](COCc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C45H51ClF3N7O5S2/c1-54(2)22-18-36(30-61-29-32-8-4-3-5-9-32)52-41-17-16-38(26-43(41)62(57,58)45(47,48)49)63(59,60)53-44-40-21-25-56(28-42(40)50-31-51-44)37-19-23-55(24-20-37)27-34-10-6-7-11-39(34)33-12-14-35(46)15-13-33/h3-17,26,31,36-37,52H,18-25,27-30H2,1-2H3,(H,50,51,53)/t36-/m1/s1
  • InChiKey: 
    TXVKIODSSHFXBS-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. 25

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 925.30 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.21
TPSA 137.07
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 25 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.85
Ta Structure Name Drugbank ID
0.4462 Navitoclax DB12340
0.4460 GDC-0349 DB13072
0.3943 Rivipansel DB12778
0.3878 Sulfaisodimidine DB13283
0.3813 Omidenepag isopropyl DB15071
0.3802 Presatovir DB12165
0.3739 Sparsentan DB12548
0.3728 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3699 Talotrexin DB06178
0.3686 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.3676 (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE DB07583
0.3666 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689
0.3666 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07765
0.3618 CH-5132799 DB13051
0.3617 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585