iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1104

Identifiers

  • Canonical SMILES: 
    CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2c(C)cccc2n1
  • IUPAC name: 
    4-chloro-N-[4-[[[5-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
  • InChi: 
    InChI=1S/C24H22ClN5O/c1-15-4-3-5-20-21(15)22(30-24(26-2)29-20)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: 
    GSIFXTHXPURSBY-UHFFFAOYSA-N

External links


44818314
CHEMBL569532
24632612

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. 24

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 6.31 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 24 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 6.31
Ta Structure Name Drugbank ID
0.5984 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5556 M-2698 DB15431
0.5547 Sri-9439 DB03351
0.5396 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5390 Trimetrexate DB01157
0.5369 Mocetinostat DB11830
0.5235 Vistusertib DB11925
0.5120 E-6005 DB12776
0.5036 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE DB07545
0.5000 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.4968 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE DB08354
0.4967 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE DB07244
0.4964 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE DB07809
0.4939 N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide DB03878
0.4928 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline DB02427