(E)-6-(2-Ethylstyryl)-4-methoxy-2H-pyran-2-one

ID: ALA4092458

PubChem CID: 137655355

Max Phase: Preclinical

Molecular Formula: C16H16O3

Molecular Weight: 256.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccccc1/C=C/c1cc(OC)cc(=O)o1

Standard InChI:  InChI=1S/C16H16O3/c1-3-12-6-4-5-7-13(12)8-9-14-10-15(18-2)11-16(17)19-14/h4-11H,3H2,1-2H3/b9-8+

Standard InChI Key:  RHADMZRSJIQSMO-CMDGGOBGSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   18.5147  -16.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5147  -17.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2242  -17.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9336  -17.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9336  -16.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2242  -15.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2242  -14.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9360  -14.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8035  -17.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6448  -17.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3572  -17.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0643  -17.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0602  -18.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7706  -18.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4840  -18.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4826  -17.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7716  -17.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7688  -16.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4792  -15.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  2  9  2  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4092458

   ---

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: 256.30

Molecular Weight (Monoisotopic): 256.1099

AlogP: 3.38

#Rotatable Bonds: 4

Polar Surface Area: 39.44

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: 0.47

References

1. Kumagai M, Nishikawa K, Mishima T, Yoshida I, Ide M, Koizumi K, Nakamura M, Morimoto Y..  (2017)  Synthesis of novel 5,6-dehydrokawain analogs as osteogenic inducers and their action mechanisms.,  27  (11): [PMID:28427810] [10.1016/j.bmcl.2017.04.016]

Source

Source(1):

• Scientific Literature