iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 676

Identifiers

  • Canonical SMILES:
    CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(cc2n1)C(C)=O
  • IUPAC name:
    N-[4-[[[7-acetyl-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
  • InChi:
    InChI=1S/C26H24FN5O2/c1-16(33)19-8-13-22-23(14-19)30-26(32(2)3)31-24(22)28-15-17-4-11-21(12-5-17)29-25(34)18-6-9-20(27)10-7-18/h4-14H,15H2,1-3H3,(H,29,34)(H,28,30,31)
  • InChiKey:
    KGVIKCUJOCKZNT-UHFFFAOYSA-N

External links


25026109

CHEMBL568821

24631904

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. 42

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 5.63 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 457.19 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 4.80
TPSA 87.22
RB 7
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 42 ITF2
P15884
CTNB1
P35222
Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 5.63
Ta Structure Name Drugbank ID
0.5504 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5395 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE DB07244
0.5352 Sri-9439 DB03351
0.5315 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5069 Flubendazole DB08974
0.5000 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE DB07809
0.5000 Mocetinostat DB11830
0.5000 Vistusertib DB11925
0.5000 Trimetrexate DB01157
0.4967 Flupirtine DB06623
0.4964 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline DB02427
0.4942 M-2698 DB15431
0.4894 (6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine DB03678
0.4830 AZD-6482 DB14980
0.4800 Olomoucine DB02116