(E)-6-[5-((2E,4E)-2,5-Dimethyl-nona-2,4-dienoyl)-4-hydroxy-6-oxo-6H-pyran-2-yl]-hept-2-enoic acid methyl ester

ID: ALA186336

Chembl Id: CHEMBL186336

PubChem CID: 135467830

Max Phase: Preclinical

Molecular Formula: C24H32O6

Molecular Weight: 416.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/C(=O)OC)oc1=O

Standard InChI:  InChI=1S/C24H32O6/c1-6-7-10-16(2)13-14-18(4)23(27)22-19(25)15-20(30-24(22)28)17(3)11-8-9-12-21(26)29-5/h9,12-15,17,25H,6-8,10-11H2,1-5H3/b12-9+,16-13+,18-14+

Standard InChI Key:  RDKIMQCUEOSDOO-YGDUDCITSA-N

Alternative Forms

1. Parent:

   

   ALA186336

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 416.51

Molecular Weight (Monoisotopic): 416.2199

AlogP: 5.22

#Rotatable Bonds: 11

Polar Surface Area: 93.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.70

CX Basic pKa: ┄

CX LogP: 5.83

CX LogD: 5.05

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.23

Np Likeness Score: 1.47

References

1. Doundoulakis T, Xiang AX, Lira R, Agrios KA, Webber SE, Sisson W, Aust RM, Shah AM, Showalter RE, Appleman JR, Simonsen KB..  (2004)  Myxopyronin B analogs as inhibitors of RNA polymerase, synthesis and biological evaluation.,  14  (22): [PMID:15482944] [10.1016/j.bmcl.2004.08.045]

Source

Source(1):

• Scientific Literature