iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 943

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
  • IUPAC name: 
    4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C42H44F2N6O5S2/c1-47(2)23-22-35(29-56-37-6-4-3-5-7-37)45-39-21-20-38(28-40(39)50(52)53)57(54,55)46-42(51)32-12-18-36(19-13-32)48-24-26-49(27-25-48)41(30-8-14-33(43)15-9-30)31-10-16-34(44)17-11-31/h3-21,28,35,41,45H,22-27,29H2,1-2H3,(H,46,51)/t35-/m1/s1
  • InChiKey: 
    NVFSUIUMDIMAMA-PGUFJCEWSA-N

External links


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External search

Bibliography (1)

Publication Name
Haixiao Zhai, Xiong Cai, Curis, Inc.. . Bcl-2 inhibitors None. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 814.28 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 7.20
TPSA 130.81
RB 15
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
WO2009036035 2 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
Ta Structure Name Drugbank ID
0.5479 Navitoclax DB12340
0.4628 Venetoclax DB11581
0.4227 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4220 Sulfabenzamide DB09355
0.3990 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3974 SC-74020 DB01630
0.3934 Bitopertin DB12426
0.3930 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3911 ABT-639 DB15055
0.3909 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3889 HSD-016 DB12419
0.3849 Zafirlukast DB00549
0.3790 Amisulpride DB06288
0.3750 KD3010 DB05188
0.3740 Repinotan DB06506