2-methoxy-6-tridecylcyclohexa-2,5-diene-1,4-dione

ID: ALA4463619

Cas Number: 5259-06-3

PubChem CID: 10087379

Max Phase: Preclinical

Molecular Formula: C20H32O3

Molecular Weight: 320.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O

Standard InChI:  InChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-18(21)16-19(23-2)20(17)22/h15-16H,3-14H2,1-2H3

Standard InChI Key:  CBEDFJLNGRMUQV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
   11.3746  -10.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3746  -10.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0799  -11.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7852  -10.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7852  -10.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0799   -9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6657   -9.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6633   -8.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0799   -8.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0799  -12.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4941   -9.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2006  -10.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9095   -9.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6160  -10.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3249   -9.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0314  -10.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0290  -10.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7355  -11.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7332  -12.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4397  -12.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4373  -13.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7284  -13.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0219  -13.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  7  1  0
  7  8  1  0
  6  9  2  0
  3 10  2  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4463619

   2,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-tridecyl-

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 320.47

Molecular Weight (Monoisotopic): 320.2351

AlogP: 5.30

#Rotatable Bonds: 13

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.35

CX LogD: 6.35

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.34

Np Likeness Score: 1.44

References

1. Xu X, Meng Y, Li L, Xu P, Wang J, Li Z, Bian J..  (2019)  Overview of the Development of Glutaminase Inhibitors: Achievements and Future Directions.,  62  (3): [PMID:30148361] [10.1021/acs.jmedchem.8b00961]

2. Sisa M,Dvorakova M,Temml V,Jarosova V,Vanek T,Landa P.  (2020)  Synthesis, inhibitory activity and in silico docking of dual COX/5-LOX inhibitors with quinone and resorcinol core.,  204  [PMID:32738413] [10.1016/j.ejmech.2020.112620]

Source

Source(1):

• Scientific Literature