iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1332

Identifiers

  • Canonical SMILES: 
    CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(CCc2cnc3ccccc3c2)[C@@H](CC(C)C)C1=O
  • IUPAC name: 
    (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(2-quinolin-3-ylethyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
  • InChi: 
    InChI=1S/C34H38N4O3/c1-23(2)18-31-34(41)38(30(33(40)35-3)21-24-12-13-26-8-4-5-9-27(26)19-24)17-15-32(39)37(31)16-14-25-20-28-10-6-7-11-29(28)36-22-25/h4-13,19-20,22-23,30-31H,14-18,21H2,1-3H3,(H,35,40)/t30-,31-/m0/s1
  • InChiKey: 
    PIDWOXMITGALID-CONSDPRKSA-N

External links


12109929
CHEMBL440377
23245214

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. 2j

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.05 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 550.29 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 4.58
TPSA 82.61
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
15686945 2j ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.05
Ta Structure Name Drugbank ID
0.8254 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.7857 Gramicidin D DB00027
0.7716 LTX-315 DB12748
0.7609 Anamorelin DB06645
0.7574 Murepavadin DB14777
0.7299 BQ-123 DB12054
0.7231 Macimorelin DB13074
0.7174 Somatoprim DB12777
0.7101 Omiganan DB06610
0.7000 Abarelix DB00106
0.6985 Ilomastat DB02255
0.6808 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493
0.6761 N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE DB08489
0.6731 Tifuvirtide DB05413
0.6731 Barusiban DB12292