iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1944

Identifiers

  • Canonical SMILES: 
    Cc1ccnc(NC(=O)C2CCNCC2)c1
  • IUPAC name: 
    N-(4-methylpyridin-2-yl)piperidine-4-carboxamide
  • InChi: 
    InChI=1S/C12H17N3O/c1-9-2-7-14-11(8-9)15-12(16)10-3-5-13-6-4-10/h2,7-8,10,13H,3-6H2,1H3,(H,14,15,16)
  • InChiKey: 
    IWLKNRXWKYRFCK-UHFFFAOYSA-N

External links


26790864
CHEMBL277554

External search

Bibliography (1)

Publication Name
Wendt Michael D., Sun Chaohong, Kunzer Aaron, Sauer Daryl, Sarris Kathy, Hoff Ethan, Yu Liping, Nettesheim David G., Chen Jun, Jin Sha, Comess Kenneth M., Fan Yihong, Anderson Steven N., Isaac Binumol, Olejniczak Edward T., Hajduk Philip J., Rosenberg Saul H., Elmore Steven W.. . Discovery of a novel small molecule binding site of human survivin Bioorganic & Medicinal Chemistry Letters. 7

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 219.14 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 1.11
TPSA 58.60
RB 2
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
0.6078 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid DB08578
0.5818 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.5669 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.5327 Difenpiramide DB13371
0.5312 Velneperit DB12889
0.4958 Azaperone DB11376
0.4875 ALK-4290 DB15269
0.4674 Y-27632 DB08756
0.4651 ABT-384 DB12501
0.4621 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4595 Lasmiditan DB11732
0.4546 ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07306
0.4468 USL-311 DB15265
0.4466 (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE DB07155
0.4434 Pyroxamide DB12847