iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1002

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC2(CC(Cc3ccccc3)=NO2)CC1
  • IUPAC name: 
    4-(3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C39H44N6O6S2/c1-43(2)22-19-31(28-52-34-11-7-4-8-12-34)40-36-18-17-35(26-37(36)45(47)48)53(49,50)42-38(46)30-13-15-33(16-14-30)44-23-20-39(21-24-44)27-32(41-51-39)25-29-9-5-3-6-10-29/h3-18,26,31,40H,19-25,27-28H2,1-2H3,(H,42,46)/t31-/m1/s1
  • InChiKey: 
    WPDFQZLKJJZIJX-WJOKGBTCSA-N

External links


16109154
CHEMBL386955
17266567

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. 14b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.77 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 756.28 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 5.59
TPSA 149.16
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 14b BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.19
17256834 14b B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.77
Ta Structure Name Drugbank ID
0.5231 Navitoclax DB12340
0.4647 Venetoclax DB11581
0.4258 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4066 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.3929 SC-74020 DB01630
0.3874 Repinotan DB06506
0.3713 Zafirlukast DB00549
0.3706 Sulfabenzamide DB09355
0.3681 VX-659 DB15177
0.3665 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3640 Omidenepag isopropyl DB15071
0.3624 Pipotiazine DB01621
0.3621 Satavaptan DB14923
0.3620 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3574 Elismetrep DB15287