iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1020

Identifiers

  • Canonical SMILES: 
    CNc1nc(NCc2ccc(NC(=O)c3cccc(Cl)n3)cc2)c2ccccc2n1
  • InChi: 
    InChI=1S/C22H19ClN6O/c1-24-22-28-17-6-3-2-5-16(17)20(29-22)25-13-14-9-11-15(12-10-14)26-21(30)18-7-4-8-19(23)27-18/h2-12H,13H2,1H3,(H,26,30)(H2,24,25,28,29)
  • InChiKey: 
    DTDHAVMTRCRSNB-UHFFFAOYSA-N

External links


168318085

External search

Bibliography (1)

Publication Name
Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L. . Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. Journal of medicinal chemistry. 12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Beta-catenin / TCF-4 6.01 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 418.13 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.45
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
20025292 12 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 6.01
Ta Structure Name Drugbank ID
0.6014 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.5363 Vistusertib DB11925
0.5220 Dabigatran DB14726
0.5071 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.4974 Pagoclone DB04903
0.4938 FG-2216 DB08687
0.4820 Defactinib DB12282
0.4813 Aminopterin DB08878
0.4813 Methotrexate DB00563
0.4796 BMS-919373 DB15047
0.4794 Talotrexin DB06178
0.4778 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide DB06938
0.4774 Sri-9439 DB03351
0.4774 Duvelisib DB11952
0.4759 Mocetinostat DB11830