iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 940

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2NC2CCCCC2)CC1
  • IUPAC name: 
    4-[4-[[2-(cyclohexylamino)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C42H53N7O5S2/c1-46(2)24-23-35(31-55-37-14-7-4-8-15-37)44-40-22-21-38(29-41(40)49(51)52)56(53,54)45-42(50)32-17-19-36(20-18-32)48-27-25-47(26-28-48)30-33-11-9-10-16-39(33)43-34-12-5-3-6-13-34/h4,7-11,14-22,29,34-35,43-44H,3,5-6,12-13,23-28,30-31H2,1-2H3,(H,45,50)/t35-/m1/s1
  • InChiKey: 
    YLMURQOFHMQRRU-PGUFJCEWSA-N

External links


16109092
CHEMBL221856
17266506

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. 23f

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.22 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 799.35 g/mol
HBA 12
HBD 3
HBA + HBD 15
AlogP 6.55
TPSA 142.84
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17256834 23f BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.46
17256834 23f B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.22
Ta Structure Name Drugbank ID
0.5479 Navitoclax DB12340
0.4678 Venetoclax DB11581
0.4220 Sulfabenzamide DB09355
0.3990 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3963 Quinethazone DB01325
0.3954 Nelfinavir DB00220
0.3939 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.3917 Amisulpride DB06288
0.3909 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3870 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3850 ABT-639 DB15055
0.3825 Fenquizone DB13708
0.3825 Omidenepag isopropyl DB15071
0.3821 Bitopertin DB12426
0.3816 (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide DB08303