iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1734

Identifiers

  • Common name: IPR803
  • Canonical SMILES: 
    OC(=O)c1cccc(Nc2cc(N3CCCCCC3)c3noc4-c5ccccc5C(=O)c2c34)c1
  • InChi: 
    InChI=1S/C27H23N3O4/c31-25-18-10-3-4-11-19(18)26-23-22(25)20(28-17-9-7-8-16(14-17)27(32)33)15-21(24(23)29-34-26)30-12-5-1-2-6-13-30/h3-4,7-11,14-15,28H,1-2,5-6,12-13H2,(H,32,33)
  • InChiKey: 
    UAEULQWANHYLGJ-UHFFFAOYSA-N

External links


3675673
CHEMBL2206359

External search

Bibliography (2)

Publication Name
Khanna M, Wang F, Jo I, Knabe WE, Wilson SM, Li L, Bum-Erdene K, Li J, W Sledge G, Khanna R, Meroueh SO. . Targeting multiple conformations leads to small molecule inhibitors of the uPAR·uPA protein-protein interaction that block cancer cell invasion. ACS chemical biology. IPR803
Mani T, Wang F, Knabe WE, Sinn AL, Khanna M, Jo I, Sandusky GE, Sledge GW, Jones DR, Khanna R, Pollok KE, Meroueh SO. . Small-molecule inhibition of the uPAR·uPA interaction: synthesis, biochemical, cellular, in vivo pharmacokinetics and efficacy studies in breast cancer metastasis. Bioorganic & medicinal chemistry. 4

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 1 2 0

Targets

PPI family Best activity Diseases MMoA
UPAR / UPA 6.72 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 453.17 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 6.57
TPSA 95.67
RB 4
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
2 3 1 2 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
21875078 IPR803 UPAR
Q03405
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
21875078 IPR803 UPAR
Q03405
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 5.00
23411397 4 UPAR
Q03405
Biochemical assay Probing Direct Binding with Fluorescence pKd (dissociation constant, -log10) 6.72
23411397 4 UPAR
Q03405
Cellular assay ADHESION MDA-MB-231 pIC50 (half maximal inhibitory concentration, -log10) 4.52
PK data
Bibliography Name Assay name Administration mode Dose (mg/kg) Dose interval (hours) Tolerated AUC Clearance Cmax Oral bioavailability T1/2 (min) Tmax (min) Volume distribution (Vd)
23411397 4 PK studies PO PO 99999.99 None yes yes no yes 4 282 60 yes
23411397 4 PK studies IV IV 20.00 None yes yes no no 100 24 None yes
Ta Structure Name Drugbank ID
0.3815 Alobresib DB14970
0.3746 Fosmanogepix DB15183
0.3658 Ledipasvir DB09027
0.3606 Alectinib DB11363
0.3559 Paliperidone DB01267
0.3529 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide DB07326
0.3525 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine DB08707
0.3500 BMS-986020 DB14948
0.3495 Risperidone DB00734
0.3491 Ocaperidone DB06229
0.3487 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE DB07202
0.3477 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One DB01948
0.3462 Atorvastatin DB01076
0.3418 Cilofexor DB15168
0.3405 Zoliflodacin DB12817