iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 410

Identifiers

  • Canonical SMILES: 
    CCCCN([C@@H](C(=O)NCc1ccccc1)c1ccc2cc(OCC(=O)OC(C)(C)C)ccc2c1)C(=O)Cc1ccc(OC)cc1
  • IUPAC name: 
    tert-butyl 2-[6-[2-(benzylamino)-1-[butyl-[2-(4-methoxyphenyl)acetyl]amino]-2-oxoethyl]naphthalen-2-yl]oxyacetate
  • InChi: 
    InChI=1S/C38H44N2O6/c1-6-7-21-40(34(41)22-27-13-18-32(44-5)19-14-27)36(37(43)39-25-28-11-9-8-10-12-28)31-16-15-30-24-33(20-17-29(30)23-31)45-26-35(42)46-38(2,3)4/h8-20,23-24,36H,6-7,21-22,25-26H2,1-5H3,(H,39,43)/t36-/m1/s1
  • InChiKey: 
    UIACBJJRUPCQMX-PSXMRANNSA-N

External links


168318220
10172942

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. NY2280

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Myc / Max 4.55 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 624.32 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 6.48
TPSA 94.17
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 NY2280 MYC
P01106
Biochemical assay FRET pIC50 (half maximal inhibitory concentration, -log10) 4.55
Ta Structure Name Drugbank ID
0.6429 Tiropramide DB13091
0.6239 Bezafibrate DB01393
0.5833 Idanpramine DB13276
0.5826 Figopitant DB12122
0.5732 RU85493 DB01908
0.5659 Semagacestat DB12463
0.5641 Asimadoline DB05104
0.5612 {4-[(2S)-2-({[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid DB02436
0.5578 N-(3-Carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide DB04525
0.5454 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.5454 (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
0.5403 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.5391 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione DB08761
0.5342 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.5318 Epanolol DB13757