iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 475

Identifiers

  • Canonical SMILES: 
    CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cccc(C)c2n1
  • IUPAC name: 
    4-fluoro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
  • InChi: 
    InChI=1S/C24H22FN5O/c1-15-4-3-5-20-21(15)29-24(26-2)30-22(20)27-14-16-6-12-19(13-7-16)28-23(31)17-8-10-18(25)11-9-17/h3-13H,14H2,1-2H3,(H,28,31)(H2,26,27,29,30)
  • InChiKey: 
    SOZJMQJCCKPSJW-UHFFFAOYSA-N

External links


44818132
CHEMBL570656
24633270

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. 17

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 6.03 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 415.18 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 5.12
TPSA 78.94
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 17 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 6.03
Ta Structure Name Drugbank ID
0.5902 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5704 Sri-9439 DB03351
0.5662 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5302 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE DB07244
0.5179 AZD-6482 DB14980
0.5099 Mocetinostat DB11830
0.5088 Vistusertib DB11925
0.5075 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE DB07612
0.5071 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE DB07545
0.5030 M-2698 DB15431
0.5000 Trimetrexate DB01157
0.4966 Flupirtine DB06623
0.4964 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline DB02427
0.4897 Olomoucine DB02116
0.4889 6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid DB04001