iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 823

Identifiers

  • Canonical SMILES: 
    CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(CO)cc2n1
  • IUPAC name: 
    N-[4-[[[2-(dimethylamino)-7-(hydroxymethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
  • InChi: 
    InChI=1S/C25H24FN5O2/c1-31(2)25-29-22-13-17(15-32)5-12-21(22)23(30-25)27-14-16-3-10-20(11-4-16)28-24(33)18-6-8-19(26)9-7-18/h3-13,32H,14-15H2,1-2H3,(H,28,33)(H,27,29,30)
  • InChiKey: 
    JXOBVBGRETYJJP-UHFFFAOYSA-N

External links


25026111
CHEMBL569098
24631040

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. 45

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 6.07 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 445.19 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.47
TPSA 90.38
RB 7
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 45 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 6.07
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
0.5507 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5282 Trimetrexate DB01157
0.5267 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE DB07244
0.5235 Vistusertib DB11925
0.5175 Olomoucine DB02116
0.5068 (2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol DB04776
0.5068 Seliciclib DB06195
0.5066 Mocetinostat DB11830
0.5036 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline DB02427
0.5034 Flupirtine DB06623
0.4963 6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid DB04001
0.4930 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE DB07545
0.4917 5-methyl-6-phenylquinazoline-2,4-diamine DB08317