iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 383

Identifiers

  • Common name: Navitoclax
  • Canonical SMILES: 
    CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1
  • IUPAC name: 
    4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
  • InChiKey: 
    JLYAXFNOILIKPP-KXQOOQHDSA-N

External links


24978538
CHEMBL443684
21864722
1XJ
DB12340

External search

Bibliography (1)

Publication Name
Tse C, Shoemaker AR, Adickes J, Anderson MG, Chen J, Jin S, Johnson EF, Marsh KC, Mitten MJ, Nimmer P, Roberts L, Tahir SK, Xiao Y, Yang X, Zhang H, Fesik S, Rosenberg SH, Elmore SW. . ABT-263: a potent and orally bioavailable Bcl-2 family inhibitor. Cancer research. ABT263

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 973.30 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 8.06
TPSA 128.36
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
18451170 ABT263 B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
18451170 ABT263 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
18451170 ABT263 B2CL2
Q92843
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
Ta Structure Name Drugbank ID
1.0000 Navitoclax DB12340
0.5839 Venetoclax DB11581
0.4312 SC-74020 DB01630
0.4045 Cyclothiazide DB00606
0.3968 Elobixibat DB12486
0.3849 Repinotan DB06506
0.3832 Satavaptan DB14923
0.3775 TMC-647055 DB11822
0.3724 Quinupristin DB01369
0.3684 Ergotamine DB00696
0.3678 Cyclopenthiazide DB13532
0.3652 Nelivaptan DB12643
0.3643 Elsulfavirine DB14929
0.3642 Anatibant DB05038
0.3636 Diltiazem DB00343