iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 987

Identifiers

  • Canonical SMILES: 
    Cc1cc2CN(CCc2c(C)c1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C30H28ClN3O4/c1-17-13-21-16-34(29(36)19-7-9-22(31)10-8-19)12-11-23(21)18(2)27(17)28(35)33-26(30(37)38)14-20-15-32-25-6-4-3-5-24(20)25/h3-10,13,15,26,32H,11-12,14,16H2,1-2H3,(H,33,35)(H,37,38)/t26-/m0/s1
  • InChiKey: 
    WIFCSPALDWRZQS-SANMLTNESA-N

External links


168317922

External search

Bibliography (1)

Publication Name
Zhong M, Shen W, Barr KJ, Arbitrario JP, Arkin MR, Bui M, Chen T, Cunningham BC, Evanchik MJ, Hanan EJ, Hoch U, Huen K, Hyde J, Kumer JL, Lac T, Lawrence CE, Martell JR, Oslob JD, Paulvannan K, Prabhu S, Silverman JA, Wright J, Yu CH, Zhu J, Flanagan WM. . Discovery of tetrahydroisoquinoline (THIQ) derivatives as potent and orally bioavailable LFA-1/ICAM-1 antagonists. Bioorganic & medicinal chemistry letters. 6n

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.09 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 529.18 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 5.54
TPSA 102.50
RB 6
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
20655213 6n ITAL
P20701
Cellular assay hut-78 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.09
Ta Structure Name Drugbank ID
0.6735 Rebamipide DB11656
0.6333 Golotimod DB05475
0.6250 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid DB06922
0.6129 Oglufanide DB05779
0.6087 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5959 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.5959 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.5933 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID DB07663
0.5882 Beta-Hydroxytryptophane DB04159
0.5766 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5758 D-Tryptophan DB03225
0.5758 Tryptophan DB00150
0.5732 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One DB03372
0.5732 Gramicidin D DB00027
0.5632 Lifitegrast DB11611