iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1412

Identifiers

  • Canonical SMILES: 
    CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)C1=O)C(=O)Cc1ccncc1
  • IUPAC name: 
    (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
  • InChi: 
    InChI=1S/C30H36N4O3/c1-20(2)16-27-30(37)33(15-12-21(3)34(27)28(35)19-22-10-13-32-14-11-22)26(29(31)36)18-23-8-9-24-6-4-5-7-25(24)17-23/h4-11,13-14,17,20-21,26-27H,12,15-16,18-19H2,1-3H3,(H2,31,36)/t21-,26+,27+/m1/s1
  • InChiKey: 
    KVFXBGFHMNALFK-AIGMYPEUSA-N

External links


44364712
CHEMBL356393
23220786

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. 18a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.01 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 500.28 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 3.17
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 18a ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.01
Ta Structure Name Drugbank ID
0.7347 PPI-1019 DB05832
0.7273 [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE DB08422
0.7040 LTX-315 DB12748
0.7040 Gramicidin D DB00027
0.7031 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.6939 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE DB07749
0.6815 Murepavadin DB14777
0.6772 CR665 DB05155
0.6739 Anamorelin DB06645
0.6726 Difelikefalin DB11938
0.6667 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.6610 Polymyxin B DB00781
0.6571 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide DB07083
0.6562 Macimorelin DB13074
0.6514 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520