iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1736

Identifiers

  • Common name: IPR661
  • Canonical SMILES: 
    C[C@H]1CCCN(C1)c1cc(Nc2ccc(cc2)C(O)=O)c2C(=O)c3ccccc3-c3onc1c23
  • InChi: 
    InChI=1S/C27H23N3O4/c1-15-5-4-12-30(14-15)21-13-20(28-17-10-8-16(9-11-17)27(32)33)22-23-24(21)29-34-26(23)19-7-3-2-6-18(19)25(22)31/h2-3,6-11,13,15,28H,4-5,12,14H2,1H3,(H,32,33)/t15-/m0/s1
  • InChiKey: 
    SIAIFDRREMUXFO-HNNXBMFYSA-N

External links


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External search

Bibliography (1)

Publication Name
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. 7

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
0 1 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 6.49
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
23411397 7 UPAR
Q03405
Cellular assay INVASION MDA-MB-231 pIC50 (half maximal inhibitory concentration, -log10) 4.52
Ta Structure Name Drugbank ID
0.3736 Alobresib DB14970
0.3718 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine DB08707
0.3626 Alectinib DB11363
0.3537 Ledipasvir DB09027
0.3529 Fosmanogepix DB15183
0.3529 Paliperidone DB01267
0.3518 BMS-986020 DB14948
0.3463 Risperidone DB00734
0.3457 Ocaperidone DB06229
0.3451 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE DB07202
0.3417 Zoliflodacin DB12817
0.3396 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide DB07326
0.3386 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One DB01948
0.3333 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE DB08159
0.3306 (E)-[4-(3,5-Difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol DB07840