iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 552

Identifiers

  • Canonical SMILES: 
    CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1
  • IUPAC name: 
    4-fluoro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
  • InChi: 
    InChI=1S/C23H20FN5O/c1-25-23-28-20-5-3-2-4-19(20)21(29-23)26-14-15-6-12-18(13-7-15)27-22(30)16-8-10-17(24)11-9-16/h2-13H,14H2,1H3,(H,27,30)(H2,25,26,28,29)
  • InChiKey: 
    WWBNWNFPDKAYDJ-UHFFFAOYSA-N

External links


44818131
CHEMBL569102
24631382

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. 8

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 6.38 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 401.17 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 4.60
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 8 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 6.38
Ta Structure Name Drugbank ID
0.5983 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5606 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5414 Sri-9439 DB03351
0.5231 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline DB02427
0.5214 Flupirtine DB06623
0.5212 Vistusertib DB11925
0.5145 Olomoucine DB02116
0.5143 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine DB02398
0.5137 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE DB07244
0.5111 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE DB07545
0.5035 (2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol DB04776
0.5035 Seliciclib DB06195
0.5000 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE DB07268
0.5000 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE DB07612
0.5000 Tacedinaline DB12291