{(E)-5-[5-((2E,4E)-2,5-Dimethyl-nona-2,4-dienoyl)-4-methoxy-6-oxo-6H-pyran-2-yl]-hex-1-enyl}-carbamic acid methyl ester

ID: ALA185050

Chembl Id: CHEMBL185050

Max Phase: Preclinical

Molecular Formula: C25H35NO6

Molecular Weight: 445.56

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H35NO6/c1-7-8-11-17(2)13-14-19(4)23(27)22-21(30-5)16-20(32-24(22)28)18(3)12-9-10-15-26-25(29)31-6/h10,13-16,18H,7-9,11-12H2,1-6H3,(H,26,29)/b15-10+,17-13+,19-14+

Standard InChI Key:  WXDWSNTVDAJCPL-RTCVLHMUSA-N

Alternative Forms

1. Parent:

   

   ALA185050

   ---

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: 445.56

Molecular Weight (Monoisotopic): 445.2464

AlogP: 5.67

#Rotatable Bonds: 12

Polar Surface Area: 94.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.93

CX Basic pKa: ┄

CX LogP: 5.35

CX LogD: 5.35

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: 1.09

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