iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 728

Identifiers

  • Canonical SMILES: 
    CNc1nc(NCc2ccc(NC(=O)c3ccc(cc3)-c3ccccc3)cc2)c2ccccc2n1
  • IUPAC name: 
    N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-phenylbenzamide
  • InChi: 
    InChI=1S/C29H25N5O/c1-30-29-33-26-10-6-5-9-25(26)27(34-29)31-19-20-11-17-24(18-12-20)32-28(35)23-15-13-22(14-16-23)21-7-3-2-4-8-21/h2-18H,19H2,1H3,(H,32,35)(H2,30,31,33,34)
  • InChiKey: 
    CICSICZXJDAQLA-UHFFFAOYSA-N

External links


25025911
CHEMBL582809
24641078

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. 11

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 6.03 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 459.21 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 6.11
TPSA 78.94
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 11 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 6.03
Ta Structure Name Drugbank ID
0.6270 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.6174 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5625 Vistusertib DB11925
0.5603 Mocetinostat DB11830
0.5572 Sri-9439 DB03351
0.5520 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE DB07612
0.5417 AEE-788 DB12558
0.5315 5-methyl-6-phenylquinazoline-2,4-diamine DB08317
0.5271 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline DB02427
0.5192 (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol DB08463
0.5192 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine DB02398
0.5182 Olomoucine DB02116
0.5175 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide DB08351
0.5175 Momelotinib DB11763
0.5152 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE DB07268