iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1583

Identifiers

  • Canonical SMILES: 
    CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)C1=O)C(=O)Cc1cnc2ccccc2c1
  • IUPAC name: 
    (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-3-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
  • InChi: 
    InChI=1S/C34H38N4O3/c1-22(2)16-31-34(41)37(30(33(35)40)19-24-12-13-26-8-4-5-9-27(26)17-24)15-14-23(3)38(31)32(39)20-25-18-28-10-6-7-11-29(28)36-21-25/h4-13,17-18,21-23,30-31H,14-16,19-20H2,1-3H3,(H2,35,40)/t23-,30+,31+/m1/s1
  • InChiKey: 
    LGJZQZFSGWSQNO-VBDKILDKSA-N

External links


10099070
CHEMBL359425
8274604

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. 18e

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.15 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 550.29 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 4.54
TPSA 96.60
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
12565959 18e ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.15
Ta Structure Name Drugbank ID
0.7830 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.7578 Gramicidin D DB00027
0.7442 LTX-315 DB12748
0.7319 Murepavadin DB14777
0.7113 Anamorelin DB06645
0.6970 Macimorelin DB13074
0.6929 Somatoprim DB12777
0.6857 Omiganan DB06610
0.6808 BQ-123 DB12054
0.6739 Ilomastat DB02255
0.6667 Abarelix DB00106
0.6573 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
0.6557 [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE DB08422
0.6556 Acyline DB11906
0.6546 PPI-1019 DB05832