iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 787

Identifiers

  • Canonical SMILES: 
    CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N([C@@H](CC(C)C)C1=O)C(=O)Nc1ccncc1
  • InChi: 
    InChI=1S/C29H33N5O4/c1-19(2)16-25-28(37)33(15-12-26(35)34(25)29(38)32-23-10-13-31-14-11-23)24(27(36)30-3)18-20-8-9-21-6-4-5-7-22(21)17-20/h4-11,13-14,17,19,24-25H,12,15-16,18H2,1-3H3,(H,30,36)(H,31,32,38)/t24-,25-/m0/s1
  • InChiKey: 
    WGQFHLIDARJCHT-DQEYMECFSA-N

External links


168318075

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. 2l

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 5.43 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 515.25 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 2.86
TPSA 111.71
RB 7
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 2l ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.43
Ta Structure Name Drugbank ID
0.6641 [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE DB08422
0.6395 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.6319 Macimorelin DB13074
0.6044 Olcegepant DB04869
0.5950 PPI-1019 DB05832
0.5946 CR665 DB05155
0.5776 Anamorelin DB06645
0.5772 Chymostatin DB01683
0.5765 Telinavir DB12178
0.5753 Degarelix DB06699
0.5732 Omiganan DB06610
0.5677 Argifin DB03632
0.5629 LTX-315 DB12748
0.5629 Gramicidin D DB00027
0.5620 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE DB07749