iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1691

Identifiers

  • Canonical SMILES: 
    CCNc1nc(NCC)nc(n1)C(=O)Nc1ccccc1
  • IUPAC name: 
    4,6-bis(ethylamino)-N-phenyl-1,3,5-triazine-2-carboxamide
  • InChi: 
    InChI=1S/C14H18N6O/c1-3-15-13-18-11(19-14(20-13)16-4-2)12(21)17-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,17,21)(H2,15,16,18,19,20)
  • InChiKey: 
    ZDOXKFXSDLMDMZ-UHFFFAOYSA-N

External links


1088144
CHEMBL1489980

External search

Bibliography (1)

Publication Name
Sanchez TW, Debnath B, Christ F, Otake H, Debyser Z, Neamati N. . Discovery of novel inhibitors of LEDGF/p75-IN protein-protein interactions. Bioorganic & medicinal chemistry. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.68 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 286.15 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 2.62
TPSA 91.83
RB 6
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
23306052 20 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.68
Ta Structure Name Drugbank ID
0.4196 Gedatolisib DB11896
0.4038 4-(Acetylamino)-3-Guanidinobenzoic Acid DB03342
0.3907 PKI-179 DB13109
0.3895 4-(Acetylamino)-3-Amino Benzoic Acid DB02268
0.3784 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID DB07762
0.3723 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE DB07553
0.3704 N-phenyl-1H-pyrazole-3-carboxamide DB08135
0.3645 4-(Acetylamino)-3-[(Hydroxyacetyl)Amino]Benzoic Acid DB04565
0.3645 4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid DB02829
0.3636 Tretamine DB14031
0.3626 Acedoben DB04500
0.3556 Terbutryn DB08215
0.3551 2-(Oxalyl-Amino)-Benzoic Acid DB02622
0.3542 Tacedinaline DB12291
0.3542 4-iodo-acetamido phenylboronic acid DB02122