3-chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid

ID: ALA5281064

Max Phase: Preclinical

Molecular Formula: C9H4ClFO2S

Molecular Weight: 230.65

Names and Identifiers

Canonical SMILES:  O=C(O)c1sc2cc(F)ccc2c1Cl

Standard InChI:  InChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)

Standard InChI Key:  HSRSWUJIPYUCSE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.6122    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183    0.9781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    0.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    1.1401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.1401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    0.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    1.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.3901    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
  7  8  1  0
  9  8  2  0
  4  9  1  0
  1 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5281064

   ---

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: 230.65

Molecular Weight (Monoisotopic): 229.9605

AlogP: 3.39

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.21

CX Basic pKa: ┄

CX LogP: 3.39

CX LogD: -0.06

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.82

Np Likeness Score: -1.97

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