iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1154

Identifiers

  • Canonical SMILES: 
    C[C@H]1OC2(CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)N(=O)=O)N(Cc2ccccc2)C1=O
  • IUPAC name: 
    4-(4-benzyl-2-methyl-3-oxo-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C40H46N6O7S2/c1-29-39(48)45(27-30-10-6-4-7-11-30)40(53-29)21-24-44(25-22-40)33-16-14-31(15-17-33)38(47)42-55(51,52)35-18-19-36(37(26-35)46(49)50)41-32(20-23-43(2)3)28-54-34-12-8-5-9-13-34/h4-19,26,29,32,41H,20-25,27-28H2,1-3H3,(H,42,47)/t29-,32-/m1/s1
  • InChiKey: 
    YOWVHFCSBZXUDJ-QLWXXVCSSA-N

External links


168317858
17266528

External search

Bibliography (1)

Publication Name
Bruncko M, Oost TK, Belli BA, Ding H, Joseph MK, Kunzer A, Martineau D, McClellan WJ, Mitten M, Ng SC, Nimmer PM, Oltersdorf T, Park CM, Petros AM, Shoemaker AR, Song X, Wang X, Wendt MD, Zhang H, Fesik SW, Rosenberg SH, Elmore SW. . Studies leading to potent, dual inhibitors of Bcl-2 and Bcl-xL. Journal of medicinal chemistry. 18

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.43 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 786.29 g/mol
HBA 13
HBD 2
HBA + HBD 15
AlogP 5.68
TPSA 157.11
RB 14
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17256834 18 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.02
17256834 18 B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.43
Ta Structure Name Drugbank ID
0.5231 Navitoclax DB12340
0.4281 Venetoclax DB11581
0.4267 Nelfinavir DB00220
0.4210 Repinotan DB06506
0.4096 SC-74020 DB01630
0.4041 Satavaptan DB14923
0.3983 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3918 Zafirlukast DB00549
0.3887 Anatibant DB05038
0.3869 Quinupristin DB01369
0.3862 Amprenavir DB00701
0.3854 Elobixibat DB12486
0.3821 Vaniprevir DB11929
0.3805 Pipotiazine DB01621
0.3796 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986