6-fluoro-2-naphthoic acid

ID: ALA5289811

Max Phase: Preclinical

Molecular Formula: C11H7FO2

Molecular Weight: 190.17

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2cc(F)ccc2c1

Standard InChI:  InChI=1S/C11H7FO2/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6H,(H,13,14)

Standard InChI Key:  CYKDCZRPLWJEKA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.0696    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    1.2383    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -1.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 12 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5289811

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 190.17

Molecular Weight (Monoisotopic): 190.0430

AlogP: 2.68

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.99

CX Basic pKa: ┄

CX LogP: 2.76

CX LogD: -0.40

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.75

Np Likeness Score: -0.77

References

1. Sethi A, Sanam S, Alvala M..  (2021)  Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins.,  222  [PMID:34146913] [10.1016/j.ejmech.2021.113561]

Source

Source(1):

• Scientific Literature