E-6201

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Synonyms
Status
Molecule Category Free-form
UNII CZP9GB25HO

Structure

InChI Key MWUFVYLAWAXDHQ-HMNLTAHHSA-N
Smiles CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChI
InChI=1S/C21H27NO6/c1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h5-6,8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H27NO6
Molecular Weight 389.45
AlogP 2.27
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 116.09
Molecular species NEUTRAL
Aromatic Rings 1.0
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
- 50 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5-56 - - -

Target Conservation

Protein: Dual specificity mitogen-activated protein kinase kinase 1
Description: Dual specificity mitogen-activated protein kinase kinase 1
Organism : Homo sapiens
Q02750 ENSG00000169032
Protein: Mitogen-activated protein kinase kinase kinase 1
Description: Mitogen-activated protein kinase kinase kinase 1
Organism : Homo sapiens
Q13233 ENSG00000095015

Cross References

Resources Reference
ChEMBL CHEMBL1097999
DrugBank DB11687
FDA SRS CZP9GB25HO
Guide to Pharmacology 7836
PDB E26
PubChem 10172827
SureChEMBL SCHEMBL6983345
ZINC ZINC000034374629
CONTENTS