iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1492

Identifiers

  • Canonical SMILES: 
    COC(=O)[C@H](Cc1ccc2ccccc2c1)N1CC[C@@H](C)N([C@@H](CC(C)C)C1=O)C(=O)Cc1ccc2ncccc2c1
  • IUPAC name: 
    methyl (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoate
  • InChi: 
    InChI=1S/C35H39N3O4/c1-23(2)18-31-34(40)37(32(35(41)42-4)21-25-11-13-27-8-5-6-9-28(27)19-25)17-15-24(3)38(31)33(39)22-26-12-14-30-29(20-26)10-7-16-36-30/h5-14,16,19-20,23-24,31-32H,15,17-18,21-22H2,1-4H3/t24-,31+,32+/m1/s1
  • InChiKey: 
    DWKWIQJEGVCEIW-OBVGZQLQSA-N

External links


44364822
CHEMBL145823
23220918

External search

Bibliography (1)

Publication Name
Wattanasin S, Albert R, Ehrhardt C, Roche D, Sabio M, Hommel U, Welzenbach K, Weitz-Schmidt G. . 1,4-Diazepane-2-ones as novel inhibitors of LFA-1. Bioorganic & medicinal chemistry letters. 18f

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 5.59 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 565.29 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 5.49
TPSA 79.81
RB 9
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
12565959 18f ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.59
Ta Structure Name Drugbank ID
0.6929 talactoferrin alpha DB05426
0.6667 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.6641 Skf 107457 DB04191
0.6589 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE DB08669
0.6589 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE DB08670
0.6547 Gramicidin D DB00027
0.6486 Murepavadin DB14777
0.6475 Ethylaminobenzylmethylcarbonyl Group DB03090
0.6423 Aspartame DB00168
0.6385 Polymyxin B DB00781
0.6371 DADLE DB08856
0.6304 Basifungin DB14058
0.6294 Oglufanide DB05779
0.6220 Difelikefalin DB11938
0.6133 Somatoprim DB12777