{5-[5-((2E,4E)-2,5-Dimethyl-nona-2,4-dienoyl)-4-hydroxy-6-oxo-6H-pyran-2-yl]-hexyl}-carbamic acid methyl ester

ID: ALA185927

Chembl Id: CHEMBL185927

PubChem CID: 136048735

Max Phase: Preclinical

Molecular Formula: C24H35NO6

Molecular Weight: 433.55

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H35NO6/c1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5/h12-13,15,17,26H,6-11,14H2,1-5H3,(H,25,29)/b16-12+,18-13+

Standard InChI Key:  SSRFQFZTUQNNET-CMQZKQKJSA-N

Alternative Forms

1. Parent:

   

   ALA185927

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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: 433.55

Molecular Weight (Monoisotopic): 433.2464

AlogP: 5.24

#Rotatable Bonds: 12

Polar Surface Area: 105.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.89

CX Basic pKa: ┄

CX LogP: 5.22

CX LogD: 4.60

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.20

Np Likeness Score: 0.82

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