Lawsonaphthoate A

ID: ALA4457456

PubChem CID: 155526183

Max Phase: Preclinical

Molecular Formula: C13H12O4

Molecular Weight: 232.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(C)=O)c(O)c2ccc(O)cc12

Standard InChI:  InChI=1S/C13H12O4/c1-7(14)10-6-12(17-2)11-5-8(15)3-4-9(11)13(10)16/h3-6,15-16H,1-2H3

Standard InChI Key:  ZLCNRSNXNMKVAC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0945  -27.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934  -28.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8014  -29.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996  -27.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082  -27.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5090  -28.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2175  -29.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258  -28.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211  -27.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119  -27.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853  -29.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2076  -26.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2192  -29.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124  -30.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6263  -27.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364  -27.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6213  -26.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4457456

   ---

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: 232.24

Molecular Weight (Monoisotopic): 232.0736

AlogP: 2.46

#Rotatable Bonds: 2

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.98

CX Basic pKa: ┄

CX LogP: 2.41

CX LogD: 2.39

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: 0.87

References

1. Makar S, Saha T, Singh SK..  (2019)  Naphthalene, a versatile platform in medicinal chemistry: Sky-high perspective.,  161  [PMID:30366253] [10.1016/j.ejmech.2018.10.018]

Source

Source(1):

• Scientific Literature