iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 825

Identifiers

  • Canonical SMILES: 
    CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)C1=O)C(=O)Cc1ccccc1
  • IUPAC name: 
    (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
  • InChi: 
    InChI=1S/C31H37N3O3/c1-21(2)17-28-31(37)33(16-15-22(3)34(28)29(35)20-23-9-5-4-6-10-23)27(30(32)36)19-24-13-14-25-11-7-8-12-26(25)18-24/h4-14,18,21-22,27-28H,15-17,19-20H2,1-3H3,(H2,32,36)/t22-,27+,28+/m1/s1
  • InChiKey: 
    WBTAHXUCBNIOHJ-WWEDSPNTSA-N

External links


44364557
CHEMBL357881
23220601

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. 18c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.12 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 499.28 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 4.38
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 18c ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.12
Ta Structure Name Drugbank ID
0.8658 PPI-1019 DB05832
0.8395 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE DB07749
0.7753 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.7732 Difelikefalin DB11938
0.7640 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide DB07083
0.7527 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520
0.7472 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) DB08119
0.7379 Polymyxin B DB00781
0.7222 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione DB08761
0.7079 Antineoplaston A10 DB11702
0.7041 Ethylaminobenzylmethylcarbonyl Group DB03090
0.7010 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.6900 DADLE DB08856
0.6893 NRX-1074 DB11784
0.6869 METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID DB08403