iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 620

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2N2CCOCC2)CC1
  • IUPAC name: 
    N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-morpholin-4-ylphenyl)methyl]piperazin-1-yl]benzamide
  • InChi: 
    InChI=1S/C40H49N7O6S2/c1-43(2)19-18-33(30-54-35-9-4-3-5-10-35)41-37-17-16-36(28-39(37)47(49)50)55(51,52)42-40(48)31-12-14-34(15-13-31)45-22-20-44(21-23-45)29-32-8-6-7-11-38(32)46-24-26-53-27-25-46/h3-17,28,33,41H,18-27,29-30H2,1-2H3,(H,42,48)/t33-/m1/s1
  • InChiKey: 
    ATBNCVGFQYBJBN-MGBGTMOVSA-N

External links


16109158
CHEMBL375299
17266571

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. 23g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 787.32 g/mol
HBA 13
HBD 2
HBA + HBD 15
AlogP 5.16
TPSA 143.28
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17256834 23g BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
17256834 23g B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5627 Navitoclax DB12340
0.4522 Venetoclax DB11581
0.4390 Omidenepag isopropyl DB15071
0.4213 SC-74020 DB01630
0.4056 Sulfabenzamide DB09355
0.4039 (2R)-N-{4-[Ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide DB08609
0.3932 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3880 Bitopertin DB12426
0.3839 Quinethazone DB01325
0.3833 WAY-151693 DB02071
0.3805 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.3802 Repinotan DB06506
0.3786 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3786 Ziresovir DB15145
0.3784 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124