iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 571

Identifiers

  • Canonical SMILES: 
    COc1ccc(CN([C@@H](C(=O)NC2CCCCC2)c2ccc3cc(OCC(=O)OC(C)(C)C)ccc3c2)C(=O)Cc2ccc(OC)cc2)cc1
  • IUPAC name: 
    tert-butyl 2-[6-[2-(cyclohexylamino)-1-[[2-(4-methoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]naphthalen-2-yl]oxyacetate
  • InChi: 
    InChI=1S/C41H48N2O7/c1-41(2,3)50-38(45)27-49-36-22-17-30-24-32(16-15-31(30)25-36)39(40(46)42-33-9-7-6-8-10-33)43(26-29-13-20-35(48-5)21-14-29)37(44)23-28-11-18-34(47-4)19-12-28/h11-22,24-25,33,39H,6-10,23,26-27H2,1-5H3,(H,42,46)/t39-/m1/s1
  • InChiKey: 
    KRVDZRBYXHEEQQ-LDLOPFEMSA-N

External links


168318142
10172887

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. NY2276

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Myc / Max 4.77 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 680.35 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 6.80
TPSA 103.40
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
16384710 NY2276 MYC
P01106
Biochemical assay FRET pIC50 (half maximal inhibitory concentration, -log10) 4.77
Ta Structure Name Drugbank ID
0.6119 Tiropramide DB13091
0.5920 Bezafibrate DB01393
0.5912 Idanpramine DB13276
0.5893 RU85493 DB01908
0.5743 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.5586 {4-[(2S)-2-({[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid DB02436
0.5577 Arylomycin A2 DB01934
0.5556 N-(3-Carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide DB04525
0.5530 (R)-Praziquantel DB11749
0.5530 Praziquantel DB01058
0.5435 (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid DB07679
0.5433 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.5403 Figopitant DB12122
0.5385 Atrasentan DB06199
0.5385 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133