iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 988

Identifiers

  • Canonical SMILES: 
    CC(C)c1cccc(c1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc(Cl)cc1)C(O)=O
  • InChi: 
    InChI=1S/C30H28Cl3N3O5/c1-16(2)18-4-3-5-19(12-18)27(37)34-14-24(30(40)41)35-28(38)25-23(32)13-20-15-36(11-10-22(20)26(25)33)29(39)17-6-8-21(31)9-7-17/h3-9,12-13,16,24H,10-11,14-15H2,1-2H3,(H,34,37)(H,35,38)(H,40,41)/t24-/m0/s1
  • InChiKey: 
    ZCYVLWBKTAORHR-DEOSSOPVSA-N

External links


168317920

External search

Bibliography (1)

Publication Name
Zhong M, Hanan EJ, Shen W, Bui M, Arkin MR, Barr KJ, Evanchik MJ, Hoch U, Hyde J, Martell JR, Oslob JD, Paulvannan K, Prabhu S, Silverman JA, Wright J, Yu CH, Zhu J, Flanagan WM. . Structure-activity relationship (SAR) of the α-amino acid residue of potent tetrahydroisoquinoline (THIQ)-derived LFA-1/ICAM-1 antagonists. Bioorganic & medicinal chemistry letters. 1t

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.00 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 615.11 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 5.73
TPSA 115.81
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
21109434 1t ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.00
Ta Structure Name Drugbank ID
0.5989 Lifitegrast DB11611
0.5986 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.5306 Semagacestat DB12463
0.5302 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid DB06922
0.5248 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide DB08344
0.5166 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid DB08731
0.5130 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID DB07663
0.5096 Quinaprilat DB14217
0.5000 (R)-Praziquantel DB11749
0.5000 Palonosetron DB00377
0.5000 Praziquantel DB01058
0.4967 Dexloxiglumide DB04856
0.4961 3,4-Dihydro-5-Methyl-Isoquinolinone DB03722
0.4961 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline DB08550
0.4897 AZD-9056 DB12594