iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 62

Identifiers

  • Canonical SMILES: 
    CNc1nc(NCc2ccc(cc2)-c2ccccc2C(=O)OC)c2ccccc2n1
  • IUPAC name: 
    methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate
  • InChi: 
    InChI=1S/C24H22N4O2/c1-25-24-27-21-10-6-5-9-20(21)22(28-24)26-15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)23(29)30-2/h3-14H,15H2,1-2H3,(H2,25,26,27,28)
  • InChiKey: 
    YRYOXLMVSKUYKY-UHFFFAOYSA-N

External links


45486361
CHEMBL569919
24634480

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. 49

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 6.34 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 398.17 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.02
TPSA 76.14
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 49 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 6.34
Ta Structure Name Drugbank ID
0.5547 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5449 Vistusertib DB11925
0.5362 Sri-9439 DB03351
0.5312 (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol DB08463
0.5214 5-methyl-6-phenylquinazoline-2,4-diamine DB08317
0.5211 Olomoucine DB02116
0.5188 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE DB07612
0.5185 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline DB02427
0.5132 AEE-788 DB12558
0.5060 E-6005 DB12776
0.5039 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5000 (2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol DB04776
0.5000 Seliciclib DB06195
0.5000 Mocetinostat DB11830
0.5000 AZD-6482 DB14980