iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1265

Identifiers

  • Canonical SMILES: 
    CNc1nc(NCc2ccc(NC(=O)c3ccc(cc3)C(F)(F)F)cc2)c2ccccc2n1
  • IUPAC name: 
    N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-(trifluoromethyl)benzamide
  • InChi: 
    InChI=1S/C24H20F3N5O/c1-28-23-31-20-5-3-2-4-19(20)21(32-23)29-14-15-6-12-18(13-7-15)30-22(33)16-8-10-17(11-9-16)24(25,26)27/h2-13H,14H2,1H3,(H,30,33)(H2,28,29,31,32)
  • InChiKey: 
    ISTRBVPLLRSCKS-UHFFFAOYSA-N

External links


25025909
CHEMBL570417
24635222

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. 13

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 5.98 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 451.16 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 5.34
TPSA 78.94
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 13 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 5.98
Ta Structure Name Drugbank ID
0.6349 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.6121 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5692 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE DB07545
0.5530 Sri-9439 DB03351
0.5503 BI-671800 DB12524
0.5250 M-2698 DB15431
0.5231 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline DB02427
0.5145 Olomoucine DB02116
0.5143 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine DB02398
0.5137 Mocetinostat DB11830
0.5120 Vistusertib DB11925
0.5116 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE DB07612
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