iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2409

Identifiers

  • Canonical SMILES: 
    CC(C)(C)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(O)=O
  • IUPAC name: 
    (2S)-2-[(3,5-dichlorophenyl)formamido]-5,5-dimethylhexanoic acid
  • InChi: 
    InChI=1S/C15H19Cl2NO3/c1-15(2,3)5-4-12(14(20)21)18-13(19)9-6-10(16)8-11(17)7-9/h6-8,12H,4-5H2,1-3H3,(H,18,19)(H,20,21)/t12-/m0/s1
  • InChiKey: 
    GTMNLKRWZVHZAV-LBPRGKRZSA-N

External links


153835400
CHEMBL4741088
UP4

External search

Bibliography (1)

Publication Name
Stachel Shawn J., Ginnetti Anthony T., Johnson Scott A., Cramer Paige, Wang Yi, Bukhtiyarova Marina, Krosky Daniel, Stump Craig, Hurzy Danielle M., Schlegel Kelly-Ann, Cooke Andrew J., Allen Samantha, O'Donnell Gregory, Ziebell Michael, Parthasarathy Gopal, Getty Krista L., Ho Thu, Ou Yangsi, Jovanovska Aneta, Carroll Steve S., Pausch Mark, Lumb Kevin, Mosser Scott D., Voleti Bhavya, Klein Daniel J., Soisson Stephen M., Zerbinatti Celina, Coleman Paul J.. . Identification of potent inhibitors of the sortilin-progranulin interaction Bioorganic & Medicinal Chemistry Letters. 17

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Sortilin / Progranulin 6.77 Huntington disease , Alzheimer disease, familial early-onset, with coexisting amyloid and prion pathology , parkinson disease 3, autosomal dominant , parkinson disease 12 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 331.07 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 4.30
TPSA 69.23
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 1 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.bmcl.2020.127403 17 SORT
Q99523 		NEUT
P30990 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 6.77
10.1016/j.bmcl.2020.127403 17 SORT
Q99523 		NEUT
P30990 		Cellular assay Progranulin uptake HEK293 pIC50 (half maximal inhibitory concentration, -log10) 6.19
Ta Structure Name Drugbank ID
0.6546 Dexloxiglumide DB04856
0.6289 N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide DB06868
0.6220 N-BENZOYL-D-ALANINE DB08508
0.6200 Proglumide DB13431
0.6176 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide DB07190
0.6168 Danegaptide DB11821
0.6162 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide DB06878
0.6162 D-leucyl-N-(3-chlorobenzyl)-L-prolinamide DB06911
0.6132 N-{4-[(Carboxymethyl)carbamoyl]benzoyl}-L-valyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-L-prolinamide DB03702
0.5765 N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE DB08082
0.5688 Iofolastat I-123 DB12514
0.5641 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.5600 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide DB02565
0.5581 GLPG-0974 DB15406
0.5540 Naronapride DB05542