iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1349

Identifiers

  • Canonical SMILES: 
    CCc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(nc2c1)N(C)C
  • IUPAC name: 
    N-[4-[[[2-(dimethylamino)-7-ethylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
  • InChi: 
    InChI=1S/C26H26FN5O/c1-4-17-7-14-22-23(15-17)30-26(32(2)3)31-24(22)28-16-18-5-12-21(13-6-18)29-25(33)19-8-10-20(27)11-9-19/h5-15H,4,16H2,1-3H3,(H,29,33)(H,28,30,31)
  • InChiKey: 
    NGLYERQRYRDLCH-UHFFFAOYSA-N

External links


25026518
CHEMBL569231
24630541

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. 48

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 6.47 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 443.21 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 6.20
TPSA 70.15
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 48 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 6.47
Ta Structure Name Drugbank ID
0.5591 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5467 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE DB07244
0.5429 Sri-9439 DB03351
0.5390 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5068 Trimetrexate DB01157
0.5065 Mocetinostat DB11830
0.5058 Vistusertib DB11925
0.5000 M-2698 DB15431
0.4964 (6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine DB03678
0.4933 Flupirtine DB06623
0.4931 Flubendazole DB08974
0.4929 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline DB02427
0.4885 AZD-6482 DB14980
0.4857 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE DB07809
0.4847 BI-671800 DB12524