iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 9

Identifiers

  • Canonical SMILES: 
    C[C@H](N)C(=O)Nc1ccc2c(C)cc(C)nc2n1
  • IUPAC name: 
    (2S)-2-amino-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)propanamide
  • InChi: 
    InChI=1S/C13H16N4O/c1-7-6-8(2)15-12-10(7)4-5-11(16-12)17-13(18)9(3)14/h4-6,9H,14H2,1-3H3,(H,15,16,17,18)/t9-/m0/s1
  • InChiKey: 
    NEVIWLQURZYMJU-VIFPVBQESA-N

External links


23646344
CHEMBL180851
23246988

External search

Bibliography (1)

Publication Name
Park CM, Sun C, Olejniczak ET, Wilson AE, Meadows RP, Betz SF, Elmore SW, Fesik SW. . Non-peptidic small molecule inhibitors of XIAP. Bioorganic & medicinal chemistry letters. 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 4.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 244.13 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 1.36
TPSA 80.90
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15664855 8 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.70
Ta Structure Name Drugbank ID
0.5328 Difenpiramide DB13371
0.5290 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide DB07043
0.5032 Decernotinib DB12566
0.4854 Dabigatran DB14726
0.4830 Fenyramidol DB13414
0.4830 ALK-4290 DB15269
0.4773 6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid DB04001
0.4727 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide DB07042
0.4702 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4651 Vistusertib DB11925
0.4643 Enoxacin DB00467
0.4636 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine DB03916
0.4611 Pagoclone DB04903
0.4597 Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone DB03213
0.4597 Bis(5-Amidino-2-Benzimidazolyl)Methanone DB01876