iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1404

Identifiers

  • Canonical SMILES: 
    CC(C)Cc1c(O)c(O)c(O)c2c1oc(C)c(-c1ccc(cc1)-c1c(C)oc3c(CC(C)C)c(O)c(O)c(O)c3c1=O)c2=O
  • IUPAC name: 
    5,6,7-trihydroxy-2-methyl-8-(2-methylpropyl)-3-[4-[5,6,7-trihydroxy-2-methyl-8-(2-methylpropyl)-4-oxochromen-3-yl]phenyl]chromen-4-one
  • InChi: 
    InChI=1S/C34H34O10/c1-13(2)11-19-25(35)31(41)29(39)23-27(37)21(15(5)43-33(19)23)17-7-9-18(10-8-17)22-16(6)44-34-20(12-14(3)4)26(36)32(42)30(40)24(34)28(22)38/h7-10,13-14,35-36,39-42H,11-12H2,1-6H3
  • InChiKey: 
    NVRYRFIEVFCEGP-UHFFFAOYSA-N

External links


16735295
CHEMBL226578
20566777

External search

Bibliography (1)

Publication Name
Tang G, Ding K, Nikolovska-Coleska Z, Yang CY, Qiu S, Shangary S, Wang R, Guo J, Gao W, Meagher J, Stuckey J, Krajewski K, Jiang S, Roller PP, Wang S. . Structure-based design of flavonoid compounds as a new class of small-molecule inhibitors of the anti-apoptotic Bcl-2 proteins. Journal of medicinal chemistry. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.77 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 602.22 g/mol
HBA 10
HBD 6
HBA + HBD 16
AlogP 7.96
TPSA 173.98
RB 6
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
17552510 4 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.77
17552510 4 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.74
Ta Structure Name Drugbank ID
0.6552 Genistein DB01645
0.6379 Daidzein DB13182
0.6364 Biochanin A DB15334
0.6198 Formononetin DB15335
0.6148 Isoformononetin DB04202
0.5873 Ipriflavone DB13618
0.5621 Puerarin DB12290
0.5598 Icaritin DB12672
0.5491 Alvocidib DB03496
0.5441 Hispidulin DB14008
0.5426 Apigenin DB07352
0.5414 Tricetin DB08230
0.5414 Luteolin DB15584
0.5312 Chrysin DB15581
0.5259 Isoflavone DB12007