iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 893

Identifiers

  • Canonical SMILES: 
    CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cccc(C)c2n1
  • IUPAC name: 
    4-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
  • InChi: 
    InChI=1S/C24H22ClN5O/c1-15-4-3-5-20-21(15)29-24(26-2)30-22(20)27-14-16-6-12-19(13-7-16)28-23(31)17-8-10-18(25)11-9-17/h3-13H,14H2,1-2H3,(H,28,31)(H2,26,27,29,30)
  • InChiKey: 
    MHNXYZVWDASRHS-UHFFFAOYSA-N

External links


44818312
CHEMBL569962
24633651

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. 21

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 6.39 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 431.15 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 5.58
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 21 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 6.39
Ta Structure Name Drugbank ID
0.5984 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5849 M-2698 DB15431
0.5662 Sri-9439 DB03351
0.5396 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5369 Mocetinostat DB11830
0.5238 AZD-6482 DB14980
0.5235 Vistusertib DB11925
0.5175 Trimetrexate DB01157
0.5161 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE DB08354
0.5106 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.5036 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE DB07545
0.5000 AEE-788 DB12558
0.4967 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE DB07244
0.4939 N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide DB03878
0.4938 BI-671800 DB12524