iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2379

Identifiers

  • Canonical SMILES: 
    O=C(NCc1ccco1)C1CCN(CC1)C(=O)[C@@H]1Cc2ccccc2CN1
  • IUPAC name: 
    N-[(furan-2-yl)methyl]-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide
  • InChi: 
    InChI=1S/C21H25N3O3/c25-20(23-14-18-6-3-11-27-18)15-7-9-24(10-8-15)21(26)19-12-16-4-1-2-5-17(16)13-22-19/h1-6,11,15,19,22H,7-10,12-14H2,(H,23,25)/t19-/m0/s1
  • InChiKey: 
    CHWQZRDDUSGKFB-IBGZPJMESA-N

External links


7631344
6S5

External search

Bibliography (1)

Publication Name
Mader Pavel, Mendoza-Sanchez Rodrigo, Iqbal Aman, Dong Aiping, Dobrovetsky Elena, Corless Victoria B., Liew Sean K., Houliston Scott R., De Freitas Renato Ferreira, Smil David, Sena Carlo C. Dela, Kennedy Steven, Diaz Diego B., Wu Hong, Dombrovski Ludmila, Allali-Hassani Abdellah, Min Jinrong, Schapira Matthieu, Vedadi Masoud, Brown Peter J., Santhakumar Vijayaratnam, Yudin Andrei K., Arrowsmith Cheryl H.. . Identification and characterization of the first fragment hits for SETDB1 Tudor domain Bioorganic & Medicinal Chemistry. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 367.19 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 1.18
TPSA 79.16
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.6127 (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide DB04578
0.6042 Quinaprilat DB14217
0.6036 L-756423 DB02009
0.5940 D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide DB07027
0.5938 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.5878 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.5778 (R)-Praziquantel DB11749
0.5778 Praziquantel DB01058
0.5774 Bradanicline DB06090
0.5704 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide DB02628
0.5662 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide DB06919
0.5662 D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide DB07005
0.5577 Quinapril DB00881
0.5522 N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide DB06942
0.5510 Palonosetron DB00377