iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 853

Identifiers

  • Canonical SMILES: 
    Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(nc2c1)N1CCOCC1
  • IUPAC name: 
    4-fluoro-N-[4-[[(7-methyl-2-morpholin-4-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide
  • InChi: 
    InChI=1S/C27H26FN5O2/c1-18-2-11-23-24(16-18)31-27(33-12-14-35-15-13-33)32-25(23)29-17-19-3-9-22(10-4-19)30-26(34)20-5-7-21(28)8-6-20/h2-11,16H,12-15,17H2,1H3,(H,30,34)(H,29,31,32)
  • InChiKey: 
    NBQAGLPJFGLCAC-UHFFFAOYSA-N

External links


44818858
CHEMBL569002
24632092

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. 38

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 6.20 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 471.21 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.53
TPSA 79.38
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 38 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 6.20
Ta Structure Name Drugbank ID
0.6131 Vistusertib DB11925
0.5672 AZD-6482 DB14980
0.5256 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide DB08351
0.5222 AZD-8055 DB12774
0.5221 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5168 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5101 Sri-9439 DB03351
0.5066 Trimetrexate DB01157
0.5066 Olomoucine DB02116
0.5063 Momelotinib DB11763
0.5034 3-fluoro-N-1H-indol-5-yl-5-morpholin-4-ylbenzamide DB08092
0.4968 (2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol DB04776
0.4968 Seliciclib DB06195
0.4892 Ziresovir DB15145
0.4886 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE DB07460