iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1732

Identifiers

  • Common name: IPR456
  • Canonical SMILES: 
    C[C@H]1C[C@H](C)CN(C1)c1cc(Nc2ccccc2C(O)=O)c2C(=O)c3ccccc3-c3onc1c23
  • IUPAC name: 
    2-({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)benzoic acid
  • InChi: 
    InChI=1S/C28H25N3O4/c1-15-11-16(2)14-31(13-15)22-12-21(29-20-10-6-5-9-19(20)28(33)34)23-24-25(22)30-35-27(24)18-8-4-3-7-17(18)26(23)32/h3-10,12,15-16,29H,11,13-14H2,1-2H3,(H,33,34)/t15-,16-/m0/s1
  • InChiKey: 
    HQQHYDSAYJUPSU-HOTGVXAUSA-N

External links


92208905
CHEMBL3621951

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. IPR456

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
UPAR / UPA 6.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 467.18 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 6.85
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 3 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
21875078 IPR456 UPAR
Q03405
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.85
21875078 IPR456 UPAR
Q03405
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
21875078 IPR456 UPAR
Q03405
Biochemical assay Probing Direct Binding with Fluorescence pKd (dissociation constant, -log10) 6.51
21875078 IPR456 UPAR
Q03405
Cellular assay INVASION MDA-MB-231 pIC50 (half maximal inhibitory concentration, -log10) 4.52
Ta Structure Name Drugbank ID
0.3745 Alobresib DB14970
0.3671 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine DB08707
0.3640 Ledipasvir DB09027
0.3585 Alectinib DB11363
0.3583 BMS-986020 DB14948
0.3540 Paliperidone DB01267
0.3511 Zoliflodacin DB12817
0.3506 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One DB01948
0.3493 Fosmanogepix DB15183
0.3474 Risperidone DB00734
0.3419 Ocaperidone DB06229
0.3411 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE DB07202
0.3410 Pibrentasvir DB13878
0.3408 Odalasvir DB13041
0.3397 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE DB08159