iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 829

Identifiers

  • Canonical SMILES: 
    CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)C1=O)C(=O)Cc1ccc(Br)cc1
  • IUPAC name: 
    (2S)-2-[(3S,5R)-4-[2-(4-bromophenyl)acetyl]-5-methyl-3-(2-methylpropyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
  • InChi: 
    InChI=1S/C31H36BrN3O3/c1-20(2)16-28-31(38)34(15-14-21(3)35(28)29(36)19-22-9-12-26(32)13-10-22)27(30(33)37)18-23-8-11-24-6-4-5-7-25(24)17-23/h4-13,17,20-21,27-28H,14-16,18-19H2,1-3H3,(H2,33,37)/t21-,27+,28+/m1/s1
  • InChiKey: 
    YOARGBHUDXYTJE-MHWRTBLVSA-N

External links


44364576
CHEMBL356037
23220629

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. 18b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 5.89 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 577.19 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.15
TPSA 83.71
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 18b ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.89
Ta Structure Name Drugbank ID
0.7889 PPI-1019 DB05832
0.7640 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE DB07749
0.7449 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520
0.7292 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.7188 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide DB07083
0.7143 Difelikefalin DB11938
0.6979 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione DB08761
0.6869 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) DB08119
0.6847 Polymyxin B DB00781
0.6698 DADLE DB08856
0.6667 Antineoplaston A10 DB11702
0.6635 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.6546 NRX-1074 DB11784
0.6509 Ethylaminobenzylmethylcarbonyl Group DB03090
0.6491 Rotigaptide DB13067