iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1735

Identifiers

  • Common name: IPR808
  • Canonical SMILES: 
    CC1CCN(CC1)c1cc(Nc2ccc(cc2)C(O)=O)c2C(=O)c3ccccc3-c3onc1c23
  • IUPAC name: 
    4-{[12-(4-methylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.0²,?.0¹³,¹?]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino}benzoic acid
  • InChi: 
    InChI=1S/C27H23N3O4/c1-15-10-12-30(13-11-15)21-14-20(28-17-8-6-16(7-9-17)27(32)33)22-23-24(21)29-34-26(23)19-5-3-2-4-18(19)25(22)31/h2-9,14-15,28H,10-13H2,1H3,(H,32,33)
  • InChiKey: 
    BCSSTWMTOBZCRD-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

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. IPR808

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
UPAR / UPA 4.52 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 6.41
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
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
21875078 IPR808 UPAR
Q03405
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 4.52
Ta Structure Name Drugbank ID
0.3788 Alobresib DB14970
0.3718 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine DB08707
0.3626 Alectinib DB11363
0.3576 Fosmanogepix DB15183
0.3571 BMS-986020 DB14948
0.3537 Ledipasvir DB09027
0.3529 Paliperidone DB01267
0.3504 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE DB07202
0.3463 Risperidone DB00734
0.3457 Ocaperidone DB06229
0.3440 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One DB01948
0.3417 Zoliflodacin DB12817
0.3396 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide DB07326
0.3346 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol DB07601
0.3333 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE DB07618