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CHEMISTRY
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DEVELOPMENTS

1 Drugs in Development

1 Drugs in Development

Synopsis

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Chemistry

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Also known as: E6201, E-6201, Unii-czp9gb25ho, Czp9gb25ho, Er-806201, E 6201

Molecular Formula

C₂₁H₂₇NO₆

Molecular Weight

389.4 g/mol

InChI Key

MWUFVYLAWAXDHQ-HMNLTAHHSA-N

FDA UNII

CZP9GB25HO

MEK-1/MEKK-1 Inhibitor E6201 is a synthetic, fungal metabolite analogue inhibitor of mitogen-activated protein kinase kinase 1 (MEK-1) and mitogen-activated protein kinase kinase kinase 1 (MEKK-1) with potential antipsoriatic and antineoplastic activities. MEK-1/MEKK-1 inhibitor E6201 specifically binds to and inhibits the activities of MEK-1 and MEKK-1, which may result in the inhibition of tumor cell proliferation. MEK-1 and MEKK-1 are key components in the RAS/RAF/MEK/MAPK signaling pathway, which regulates cell proliferation and is frequently activated in human cancers.

1 2D Structure

E6201

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S,5R,6Z,9S,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

2.1.2 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

2.1.3 InChI Key

MWUFVYLAWAXDHQ-HMNLTAHHSA-N

2.1.4 Canonical SMILES

CCNC1=CC2=C(C(=C1)O)C(=O)OC(C(C=CC(=O)C(C(CC=C2)O)O)C)C

2.1.5 Isomeric SMILES

CCNC1=CC\2=C(C(=C1)O)C(=O)O[C@H]([C@@H](/C=C\C(=O)[C@H]([C@H](C/C=C2)O)O)C)C

2.2 Other Identifiers

2.2.1 UNII

CZP9GB25HO

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 14-(ethylamino)-8,9,16-trihydroxy-3,4-dimethyl-3,4,9,19-tetrahydro-1h-2-benzoxacyclotetradecine-1,7(8h)-dione

2. E 6201

3. E-6201

4. E6201 Cpd

2.3.2 Depositor-Supplied Synonyms

1. E6201

2. E-6201

3. Unii-czp9gb25ho

4. Czp9gb25ho

5. Er-806201

6. E 6201

7. 603987-35-5

8. (3s,4r,5z,8s,9s,11e)-14-(ethylamino)-8,9,16-trihydroxy-3,4-dimethyl-3,4,9,10-tetrahydro-1h-benzo[c][1]oxacyclotetradecine-1,7(8h)-dione

9. (4~{s},5~{r},6~{z},9~{s},10~{s},12~{e})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

10. Gtpl7836

11. Schembl6983345

12. Chembl1097999

13. Bdbm50515043

14. Zinc34374629

15. Db11687

16. (3s,4r,5z,8s,9s,11e)-14-(ethylamino)-8, 9,16-trihydroxy-3,4-dimethyl-3,4,9,19-tetrahydro-1h-2-benzoxacyclotetradecine-1,7(8h)-dione

17. Hy-15496

18. Cs-0006796

19. J-504641

20. Q27077143

21. (4s,5r,6z,9s,10s,12e)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

22. (4s,5r,6z,9s,10s,12e)-16-ethylamino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

23. 1108193-99-2

24. 1h-2-benzoxacyclotetradecin-1,7(8h)-dione, 14-(ethylamino)-3,4,9,10-tetrahydro-8,9,16-trihydroxy-3,4-dimethyl-, (3s,4r,5z,8s,9s,11e)-

25. 1h-2-benzoxacyclotetradecin-1,7(8h)-dione, 14-(ethylamino)-3,4,9,10-tetrahydro-8,9,16-trihydroxy-3,4-dimethyl-, (3s,4r,5z,8s,9s,11e) -

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₇NO₆
Molecular Weight	389.4 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	389.18383758 g/mol
Monoisotopic Mass	389.18383758 g/mol
Topological Polar Surface Area	116 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	604
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1