iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 685

Identifiers

  • Canonical SMILES: 
    CNc1nc(NCc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc2n1
  • IUPAC name: 
    3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
  • InChi: 
    InChI=1S/C23H20ClN5O/c1-25-23-28-20-8-3-2-7-19(20)21(29-23)26-14-15-9-11-18(12-10-15)27-22(30)16-5-4-6-17(24)13-16/h2-13H,14H2,1H3,(H,27,30)(H2,25,26,28,29)
  • InChiKey: 
    ITHDRVHVMMIWSS-UHFFFAOYSA-N

External links


25026107
CHEMBL570418
24635083

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. 14

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 5.56 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 417.14 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 5.06
TPSA 78.94
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 14 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 5.56
Ta Structure Name Drugbank ID
0.6017 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5333 Sri-9439 DB03351
0.5333 Vistusertib DB11925
0.5294 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5280 M-2698 DB15431
0.5221 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.5170 Mocetinostat DB11830
0.5152 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline DB02427
0.5071 Olomoucine DB02116
0.5047 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine DB02398
0.5036 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE DB07545
0.4969 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide DB07608
0.4964 Trimetrexate DB01157
0.4926 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE DB07268
0.4915 Pagoclone DB04903