iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2413

Identifiers

  • Canonical SMILES: 
    CC(C)(C)C[C@H](NC(=O)c1ccc(Oc2ccccc2)nc1)C(O)=O
  • IUPAC name: 
    (2S)-4,4-dimethyl-2-[(6-phenoxypyridin-3-yl)formamido]pentanoic acid
  • InChi: 
    InChI=1S/C19H22N2O4/c1-19(2,3)11-15(18(23)24)21-17(22)13-9-10-16(20-12-13)25-14-7-5-4-6-8-14/h4-10,12,15H,11H2,1-3H3,(H,21,22)(H,23,24)/t15-/m0/s1
  • InChiKey: 
    DASSWHWKVPKLEB-HNNXBMFYSA-N

External links


153835401
CHEMBL4751985
UOY

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. 24

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Sortilin / Progranulin 7.19 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 342.16 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 3.53
TPSA 91.35
RB 7
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
10.1016/j.bmcl.2020.127403 24 SORT
Q99523 		NEUT
P30990 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.19
Ta Structure Name Drugbank ID
0.7203 JNJ-39220675 DB12929
0.7153 Ondelopran DB12585
0.5875 LY-377604 DB12858
0.5843 UK-500001 DB12837
0.5600 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid DB08400
0.5182 Picotamide DB13327
0.5101 Haloxyfop-P DB07870
0.5058 Bevenopran DB12464
0.5031 DCFPyL F-18 DB14805
0.4932 [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE DB04764
0.4841 Aniracetam DB04599
0.4830 Piboserod DB04873
0.4803 Nicaraven DB06397
0.4774 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID DB08251
0.4746 Indinavir DB00224