2-acetyl-8-methoxy-1,4-naphthoquinone

ID: ALA5081176

Cas Number: 81418-42-0

PubChem CID: 10922309

Max Phase: Preclinical

Molecular Formula: C13H10O4

Molecular Weight: 230.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2c1C(=O)C(C(C)=O)=CC2=O

Standard InChI:  InChI=1S/C13H10O4/c1-7(14)9-6-10(15)8-4-3-5-11(17-2)12(8)13(9)16/h3-6H,1-2H3

Standard InChI Key:  QASXCIRROULNNX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   12.6066  -21.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8975  -21.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8975  -22.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6066  -22.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157  -22.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0207  -22.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7298  -22.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7298  -21.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0207  -21.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157  -21.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6066  -23.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6066  -20.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0207  -20.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7298  -19.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1926  -21.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1926  -20.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4835  -21.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  4 11  2  0
  1 12  2  0
 13 14  1  0
  9 13  1  0
 15 16  2  0
 15 17  1  0
  2 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5081176

   2-Acetyl-8-methoxy-1,4-naphthoquinone

Molecule Features

Natural Product: No

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: 230.22

Molecular Weight (Monoisotopic): 230.0579

AlogP: 1.59

#Rotatable Bonds: 2

Polar Surface Area: 60.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.72

Np Likeness Score: 1.06

References

1. Cui J, Jia J..  (2021)  Discovery of juglone and its derivatives as potent SARS-CoV-2 main proteinase inhibitors.,  225  [PMID:34438124] [10.1016/j.ejmech.2021.113789]

Source

Source(1):

• Scientific Literature