iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1076

Identifiers

  • Canonical SMILES: 
    CN(C)Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(nc2c1)N(C)C
  • IUPAC name: 
    N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
  • InChi: 
    InChI=1S/C27H29FN6O/c1-33(2)17-19-7-14-23-24(15-19)31-27(34(3)4)32-25(23)29-16-18-5-12-22(13-6-18)30-26(35)20-8-10-21(28)11-9-20/h5-15H,16-17H2,1-4H3,(H,30,35)(H,29,31,32)
  • InChiKey: 
    HRJOILGQFVXTGQ-UHFFFAOYSA-N

External links


25026517
CHEMBL569099
24631203

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. 46

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 5.91 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 472.24 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.18
TPSA 73.39
RB 8
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 46 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 5.91
Ta Structure Name Drugbank ID
0.5726 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5547 Sri-9439 DB03351
0.5396 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5175 Trimetrexate DB01157
0.5166 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE DB07244
0.5146 Vistusertib DB11925
0.5066 Mocetinostat DB11830
0.4932 Flupirtine DB06623
0.4930 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE DB07545
0.4928 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline DB02427
0.4917 5-methyl-6-phenylquinazoline-2,4-diamine DB08317
0.4863 Olomoucine DB02116
0.4853 6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid DB04001
0.4830 Dabigatran DB14726
0.4818 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE DB07612