iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 781

Identifiers

  • Canonical SMILES: 
    Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(nc2c1)N1CCCC1
  • IUPAC name: 
    4-fluoro-N-[4-[[(7-methyl-2-pyrrolidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide
  • InChi: 
    InChI=1S/C27H26FN5O/c1-18-4-13-23-24(16-18)31-27(33-14-2-3-15-33)32-25(23)29-17-19-5-11-22(12-6-19)30-26(34)20-7-9-21(28)10-8-20/h4-13,16H,2-3,14-15,17H2,1H3,(H,30,34)(H,29,31,32)
  • InChiKey: 
    SWHPJPYLDRQPFW-UHFFFAOYSA-N

External links


44818676
CHEMBL569077
24632763

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. 32

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 6.42 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 455.21 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 6.16
TPSA 70.15
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 32 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 6.42
Ta Structure Name Drugbank ID
0.5547 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5390 Sri-9439 DB03351
0.5352 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5211 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE DB07545
0.5202 Vistusertib DB11925
0.5161 N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide DB07801
0.5137 Trimetrexate DB01157
0.5133 (2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol DB04776
0.5133 Seliciclib DB06195
0.5092 10-Propargyl-5,8-Dideazafolic Acid DB03541
0.5034 Olomoucine DB02116
0.5032 2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine DB04288
0.5032 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE DB07244
0.5032 Mocetinostat DB11830
0.4970 Lasmiditan DB11732