iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 822

Identifiers

  • Canonical SMILES: 
    Cc1cc2c(C(=O)NCCc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCCc3ccccc3)c(O)c(O)cc2c1O
  • IUPAC name: 
    2,3,5-trihydroxy-7-methyl-N-(2-phenylethyl)-6-[1,6,7-trihydroxy-3-methyl-5-(2-phenylethylcarbamoyl)naphthalen-2-yl]naphthalene-1-carboxamide
  • InChi: 
    InChI=1S/C40H36N2O8/c1-21-17-25-27(19-29(43)37(47)33(25)39(49)41-15-13-23-9-5-3-6-10-23)35(45)31(21)32-22(2)18-26-28(36(32)46)20-30(44)38(48)34(26)40(50)42-16-14-24-11-7-4-8-12-24/h3-12,17-20,43-48H,13-16H2,1-2H3,(H,41,49)(H,42,50)
  • InChiKey: 
    UZDOVKIBOJKBRO-UHFFFAOYSA-N

External links


44191694
CHEMBL552287
24620978

External search

Bibliography (1)

Publication Name
Wei J, Kitada S, Rega MF, Stebbins JL, Zhai D, Cellitti J, Yuan H, Emdadi A, Dahl R, Zhang Z, Yang L, Reed JC, Pellecchia M. . Apogossypol derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. Journal of medicinal chemistry. 8n

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
4 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 672.25 g/mol
HBA 10
HBD 8
HBA + HBD 18
AlogP 8.28
TPSA 179.58
RB 8
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 4 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19555126 8n BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.82
19555126 8n MCL1
Q07820
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.52
19555126 8n B2LA1
Q16548
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.26
19555126 8n B2CL1
Q07817
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.10
Ta Structure Name Drugbank ID
0.5938 Gossypol DB13044
0.5447 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide DB07307
0.5238 N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide DB07835
0.5192 3,4-Dihydro-5-Methyl-Isoquinolinone DB03722
0.5172 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol DB08442
0.5000 Onalespib DB06306
0.5000 ISO-1 F-18 DB14900
0.5000 2,3,-Dihydroxybenzoylserine DB02710
0.4900 Etamivan DB08989
0.4857 Talnetant DB06429
0.4741 Apomorphine DB00714
0.4711 Bezafibrate DB01393
0.4688 Adrenalone DB13394
0.4667 N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE DB07123
0.4667 Firategrast DB12732