TANDUTINIB

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Synonyms
Status
Molecule Category Free-form
UNII E1IO3ICJ9A
EPA CompTox DTXSID8048947

Structure

InChI Key UXXQOJXBIDBUAC-UHFFFAOYSA-N
Smiles COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChI
InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H42N6O4
Molecular Weight 562.72
AlogP 5.03
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 92.29
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Platelet-derived growth factor receptor beta inhibitor INHIBITOR PubMed PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - 630-630 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase HIPK subfamily
- - 400 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase KHS subfamily
- - 780-780 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- - 120 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- - 210-870 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- 170 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 26-290 1.5-410 - 46.1
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- - 200-740 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- - 730-730 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 22-640 1.5-870 - 46.1
Mus musculus
- 600 - - -

Target Conservation

Protein: Platelet-derived growth factor receptor beta
Description: Platelet-derived growth factor receptor beta
Organism : Homo sapiens
P09619 ENSG00000113721
Protein: Stem cell growth factor receptor
Description: Mast/stem cell growth factor receptor Kit
Organism : Homo sapiens
P10721 ENSG00000157404
Protein: Tyrosine-protein kinase receptor FLT3
Description: Receptor-type tyrosine-protein kinase FLT3
Organism : Homo sapiens
P36888 ENSG00000122025

Cross References

Resources Reference
ChEBI 90237
ChEMBL CHEMBL124660
DrugBank DB05465
FDA SRS E1IO3ICJ9A
Guide to Pharmacology 5695
PubChem 3038522
SureChEMBL SCHEMBL927974
ZINC ZINC000003966243
CONTENTS