iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 748

Identifiers

  • Canonical SMILES: 
    CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(I)cc2n1
  • IUPAC name: 
    N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
  • InChi: 
    InChI=1S/C24H21FIN5O/c1-31(2)24-29-21-13-18(26)9-12-20(21)22(30-24)27-14-15-3-10-19(11-4-15)28-23(32)16-5-7-17(25)8-6-16/h3-13H,14H2,1-2H3,(H,28,32)(H,27,29,30)
  • InChiKey: 
    ZXEOPBBDKXMHKM-UHFFFAOYSA-N

External links


25026713
CHEMBL569682
24633145

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. 39

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 5.38 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 541.08 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 6.17
TPSA 70.15
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 39 ITF2
P15884 		CTNB1
P35222 		Cellular assay Tcf4-luciferase reporter assay 33.13 pIC50 (half maximal inhibitory concentration, -log10) 5.38
Ta Structure Name Drugbank ID
0.5426 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide DB03082
0.5139 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.5069 Sri-9439 DB03351
0.4859 Vistusertib DB11925
0.4803 Flupirtine DB06623
0.4789 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline DB02427
0.4747 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE DB07244
0.4733 Olomoucine DB02116
0.4694 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE DB07545
0.4645 (2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol DB04776
0.4645 Seliciclib DB06195
0.4636 Trimetrexate DB01157
0.4615 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine DB02398
0.4589 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE DB07268
0.4578 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE DB07612