iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1386

Identifiers

  • Canonical SMILES: 
    CN1CCN(CC1)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1
  • IUPAC name: 
    4-fluoro-N-[4-[[[7-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
  • InChi: 
    InChI=1S/C28H29FN6O/c1-19-3-12-24-25(17-19)32-28(35-15-13-34(2)14-16-35)33-26(24)30-18-20-4-10-23(11-5-20)31-27(36)21-6-8-22(29)9-7-21/h3-12,17H,13-16,18H2,1-2H3,(H,31,36)(H,30,32,33)
  • InChiKey: 
    JKXMHWLJTNPRNY-UHFFFAOYSA-N

External links


44818857
CHEMBL568825
24632084

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. 37

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 6.17 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 484.24 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.60
TPSA 73.39
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 37 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 6.17
Ta Structure Name Drugbank ID
0.5379 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5241 Sri-9439 DB03351
0.5205 M-2698 DB15431
0.5195 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide DB08351
0.5102 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5090 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide DB07043
0.5085 Vistusertib DB11925
0.5000 Trimetrexate DB01157
0.4938 AEE-788 DB12558
0.4921 Tripelennamine DB00792
0.4918 Ziresovir DB15145
0.4911 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE DB04739
0.4906 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE DB07244
0.4906 Mocetinostat DB11830
0.4884 Imatinib DB00619