iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 894

Identifiers

  • Canonical SMILES: 
    CN1CCN(CC1)c1ccccc1Sc1ccc(cc1C(F)(F)F)[C@@H]1C[C@H]1C(=O)NCCCN1CCCC1=O
  • IUPAC name: 
    2-[4-[2-(4-methylpiperazin-1-yl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
  • InChi: 
    InChI=1S/C29H35F3N4O2S/c1-34-14-16-35(17-15-34)24-6-2-3-7-26(24)39-25-10-9-20(18-23(25)29(30,31)32)21-19-22(21)28(38)33-11-5-13-36-12-4-8-27(36)37/h2-3,6-7,9-10,18,21-22H,4-5,8,11-17,19H2,1H3,(H,33,38)/t21-,22+/m0/s1
  • InChiKey: 
    HPSCLHCEPQQJNB-FCHUYYIVSA-N

External links


168318034
23241103

External search

Bibliography (1)

Publication Name
Link JT, Sorensen B, Liu G, Pei Z, Reilly EB, Leitza S, Okasinski G. . Discovery and SAR of diarylsulfide cyclopropylamide LFA-1/ICAM-1 interaction antagonists. Bioorganic & medicinal chemistry letters. 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.70 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 560.24 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 3.95
TPSA 55.89
RB 10
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
11327603 22 ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.70
Ta Structure Name Drugbank ID
0.5760 Vortioxetine DB09068
0.5658 Butaperazine DB13213
0.5385 Carphenazine DB01038
0.5172 Trifluoperazine DB00831
0.5168 Fluphenazine DB00623
0.5133 Propiomazine DB00777
0.5097 Acetophenazine DB01063
0.4902 Periciazine DB01608
0.4834 Propiopromazine DB11540
0.4832 Aceprometazine DB01615
0.4762 [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE DB08422
0.4667 Benazeprilat DB14125
0.4630 Diamino-N-[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]methaniminium DB02747
0.4629 SLV-334 DB15356
0.4615 Etymemazine DB11517