iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 550

Identifiers

  • Canonical SMILES: 
    CNc1nc(NCc2ccc(NC(=O)c3cccnc3Cl)cc2)c2ccccc2n1
  • IUPAC name: 
    2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
  • InChi: 
    InChI=1S/C22H19ClN6O/c1-24-22-28-18-7-3-2-5-16(18)20(29-22)26-13-14-8-10-15(11-9-14)27-21(30)17-6-4-12-25-19(17)23/h2-12H,13H2,1H3,(H,27,30)(H2,24,26,28,29)
  • InChiKey: 
    CTMSGNYEINNMPK-UHFFFAOYSA-N

External links


25025706
CHEMBL3897459

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. 9

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 6.22 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 418.13 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.07
TPSA 91.83
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 9 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 6.22
Ta Structure Name Drugbank ID
0.6099 Sri-9439 DB03351
0.5972 Boscalid DB12792
0.5556 M-2698 DB15431
0.5509 N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide DB03878
0.5449 Rivoceranib DB14765
0.5368 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5254 AZD-6482 DB14980
0.5226 N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide DB07183
0.5217 Motesanib DB05575
0.5188 Mocetinostat DB11830
0.5176 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide DB07043
0.5061 2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine DB02104
0.5026 Pagoclone DB04903
0.5000 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide DB07042
0.5000 Vistusertib DB11925