TAK-733

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Synonyms
Status
Molecule Category Free-form
UNII 5J61HSP0QJ
EPA CompTox DTXSID20648089

Structure

InChI Key RCLQNICOARASSR-SECBINFHSA-N
Smiles Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChI
InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15F2IN4O4
Molecular Weight 504.23
AlogP 1.07
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 109.38
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Dual specificity mitogen-activated protein kinase kinase 1 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- 1.79-6.92 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2.1-3.1 1.79-6.92 - - -

Target Conservation

Protein: Dual specificity mitogen-activated protein kinase kinase 2
Description: Dual specificity mitogen-activated protein kinase kinase 2
Organism : Homo sapiens
P36507 ENSG00000126934
Protein: Dual specificity mitogen-activated protein kinase kinase 1
Description: Dual specificity mitogen-activated protein kinase kinase 1
Organism : Homo sapiens
Q02750 ENSG00000169032

Cross References

Resources Reference
ChEMBL CHEMBL1615025
DrugBank DB12241
FDA SRS 5J61HSP0QJ
Guide to Pharmacology 9911
PDB IZG
PubChem 24963252
SureChEMBL SCHEMBL1528606
ZINC ZINC000043196550
CONTENTS