iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1733

Identifiers

  • Common name: IPR763
  • Canonical SMILES: 
    C[C@H]1C[C@H](C)CN(C1)c1cc(NCCC(O)=O)c2C(=O)c3ccccc3-c3onc1c23
  • IUPAC name: 
    3-({12-[(3S,5S)-3,5-dimethylpiperidin-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)propanoic acid
  • InChi: 
    InChI=1S/C24H25N3O4/c1-13-9-14(2)12-27(11-13)18-10-17(25-8-7-19(28)29)20-21-22(18)26-31-24(21)16-6-4-3-5-15(16)23(20)30/h3-6,10,13-14,25H,7-9,11-12H2,1-2H3,(H,28,29)/t13-,14-/m0/s1
  • InChiKey: 
    UHNFSUXPSFACER-KBPBESRZSA-N

External links


92174699

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. IPR763

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
UPAR / UPA 4.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 419.18 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 4.29
TPSA 95.67
RB 5
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
21875078 IPR763 UPAR
Q03405
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 4.70
21875078 IPR763 UPAR
Q03405
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 4.70
Ta Structure Name Drugbank ID
0.3788 Alobresib DB14970
0.3784 Alectinib DB11363
0.3718 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine DB08707
0.3674 Zoliflodacin DB12817
0.3626 BMS-986020 DB14948
0.3624 Paliperidone DB01267
0.3584 Ledipasvir DB09027
0.3559 Risperidone DB00734
0.3533 Pibrentasvir DB13878
0.3504 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE DB07202
0.3498 Odalasvir DB13041
0.3488 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE DB08159
0.3472 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE DB07618
0.3457 Ocaperidone DB06229
0.3401 Iloperidone DB04946