5-[5-((2E,4E)-2,5-Dimethyl-nona-2,4-dienoyl)-4-hydroxy-6-oxo-6H-pyran-2-yl]-hexanal

ID: ALA359781

Chembl Id: CHEMBL359781

PubChem CID: 136109045

Max Phase: Preclinical

Molecular Formula: C22H30O5

Molecular Weight: 374.48

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H30O5/c1-5-6-9-15(2)11-12-17(4)21(25)20-18(24)14-19(27-22(20)26)16(3)10-7-8-13-23/h11-14,16,24H,5-10H2,1-4H3/b15-11+,17-12+

Standard InChI Key:  CNYCFOXQYXUWBY-SSZXNVRRSA-N

Alternative Forms

1. Parent:

   

   ALA359781

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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: 374.48

Molecular Weight (Monoisotopic): 374.2093

AlogP: 5.08

#Rotatable Bonds: 11

Polar Surface Area: 84.58

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.80

CX Basic pKa: ┄

CX LogP: 4.85

CX LogD: 4.15

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.19

Np Likeness Score: 1.53

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