iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 986

Identifiers

  • Canonical SMILES: 
    CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(\C=C\c2ccncc2)[C@@H](CC(C)C)C1=O
  • InChi: 
    InChI=1S/C30H34N4O3/c1-21(2)18-27-30(37)34(17-13-28(35)33(27)16-12-22-10-14-32-15-11-22)26(29(36)31-3)20-23-8-9-24-6-4-5-7-25(24)19-23/h4-12,14-16,19,21,26-27H,13,17-18,20H2,1-3H3,(H,31,36)/b16-12+/t26-,27-/m0/s1
  • InChiKey: 
    SGMLGVXBLSQYDJ-ZNPZAEPOSA-N

External links


168317924

External search

Bibliography (1)

Publication Name
Wattanasin S, Kallen J, Myers S, Guo Q, Sabio M, Ehrhardt C, Albert R, Hommel U, Weckbecker G, Welzenbach K, Weitz-Schmidt G. . 1,4-Diazepane-2,5-diones as novel inhibitors of LFA-1. Bioorganic & medicinal chemistry letters. 2k

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.62 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 498.26 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 3.30
TPSA 82.61
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15686945 2k ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.62
Ta Structure Name Drugbank ID
0.6267 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.5882 [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE DB08422
0.5828 LTX-315 DB12748
0.5806 PPI-1019 DB05832
0.5767 Anamorelin DB06645
0.5724 Gramicidin D DB00027
0.5621 CR665 DB05155
0.5617 Murepavadin DB14777
0.5494 BQ-123 DB12054
0.5484 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE DB07749
0.5468 Difelikefalin DB11938
0.5442 N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide DB02140
0.5385 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide DB07083
0.5355 Macimorelin DB13074
0.5344 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187