iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 526

Identifiers

  • Canonical SMILES: 
    C[C@H](O)c1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(nc2c1)N(C)C
  • IUPAC name: 
    N-[4-[[[2-(dimethylamino)-7-(1-hydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
  • InChi: 
    InChI=1S/C26H26FN5O2/c1-16(33)19-8-13-22-23(14-19)30-26(32(2)3)31-24(22)28-15-17-4-11-21(12-5-17)29-25(34)18-6-9-20(27)10-7-18/h4-14,16,33H,15H2,1-3H3,(H,29,34)(H,28,30,31)/t16-/m0/s1
  • InChiKey: 
    DXXURDUATOXHTG-INIZCTEOSA-N

External links


168318189
24642819

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. 43

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 5.72 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 459.21 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.89
TPSA 90.38
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 43 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 5.72
Ta Structure Name Drugbank ID
0.5462 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5460 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE DB07244
0.5385 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5315 Sri-9439 DB03351
0.5068 Trimetrexate DB01157
0.5057 Vistusertib DB11925
0.5000 M-2698 DB15431
0.4971 AZD-6482 DB14980
0.4968 Mocetinostat DB11830
0.4966 Olomoucine DB02116
0.4964 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE DB07809
0.4939 BI-671800 DB12524
0.4934 Flupirtine DB06623
0.4932 Flubendazole DB08974
0.4930 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline DB02427