iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 333

Identifiers

  • Canonical SMILES: 
    COc1ccc(CN([C@@H](C(=O)NCc2ccccc2)c2ccc3cc(OCC(=O)OC(C)(C)C)ccc3c2)C(=O)Cc2ccc(OC)cc2)cc1
  • IUPAC name: 
    tert-butyl 2-[6-[2-(benzylamino)-1-[[2-(4-methoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]naphthalen-2-yl]oxyacetate
  • InChi: 
    InChI=1S/C42H44N2O7/c1-42(2,3)51-39(46)28-50-37-22-17-32-24-34(16-15-33(32)25-37)40(41(47)43-26-30-9-7-6-8-10-30)44(27-31-13-20-36(49-5)21-14-31)38(45)23-29-11-18-35(48-4)19-12-29/h6-22,24-25,40H,23,26-28H2,1-5H3,(H,43,47)/t40-/m1/s1
  • InChiKey: 
    GXEKHLWDVNPDSH-RRHRGVEJSA-N

External links


168316693
10172888

External search

Bibliography (1)

Publication Name
Xu Y, Shi J, Yamamoto N, Moss JA, Vogt PK, Janda KD. . A credit-card library approach for disrupting protein-protein interactions. Bioorganic & medicinal chemistry. NY2279

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
Myc / Max 4.57 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 688.31 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 6.73
TPSA 103.40
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
16384710 NY2279 MYC
P01106
Biochemical assay FRET pIC50 (half maximal inhibitory concentration, -log10) 4.57
Ta Structure Name Drugbank ID
0.6460 Bezafibrate DB01393
0.5859 Tiropramide DB13091
0.5530 Idanpramine DB13276
0.5492 Epanolol DB13757
0.5214 Figopitant DB12122
0.5210 RU85493 DB01908
0.5170 Asimadoline DB05104
0.5164 N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE DB08610
0.5152 Dofequidar DB14067
0.5137 Almorexant DB06673
0.5114 Semagacestat DB12463
0.5000 N-(3-Carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide DB04525
0.5000 (R)-Atenolol DB06987
0.5000 Esatenolol DB13443
0.5000 Atenolol DB00335