iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 838

Identifiers

  • Canonical SMILES: 
    Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(nc2c1)N1CCNC(C)(C)C1
  • IUPAC name: 
    N-[4-[[[2-(3,3-dimethylpiperazin-1-yl)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
  • InChi: 
    InChI=1S/C29H31FN6O/c1-19-4-13-24-25(16-19)34-28(36-15-14-32-29(2,3)18-36)35-26(24)31-17-20-5-11-23(12-6-20)33-27(37)21-7-9-22(30)10-8-21/h4-13,16,32H,14-15,17-18H2,1-3H3,(H,33,37)(H,31,34,35)
  • InChiKey: 
    YMPDOPQOELVBID-UHFFFAOYSA-N

External links


44818680
CHEMBL569745
24634201

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. 36

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 6.25 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 498.25 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 5.91
TPSA 82.18
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 36 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 6.25
Ta Structure Name Drugbank ID
0.5349 M-2698 DB15431
0.5256 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide DB08351
0.5221 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5101 Sri-9439 DB03351
0.4974 Volasertib DB12062
0.4973 Ziresovir DB15145
0.4972 Vistusertib DB11925
0.4971 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide DB07043
0.4967 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.4966 Azaperone DB11376
0.4888 Enoxacin DB00467
0.4870 Trimetrexate DB01157
0.4837 2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine DB02911
0.4817 AEE-788 DB12558
0.4798 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE DB04739