2-(2-((4-fluorobenzyl)thio)thiazol-4-yl)acetic acid

ID: ALA5275794

Max Phase: Preclinical

Molecular Formula: C12H10FNO2S2

Molecular Weight: 283.35

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1csc(SCc2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C12H10FNO2S2/c13-9-3-1-8(2-4-9)6-17-12-14-10(7-18-12)5-11(15)16/h1-4,7H,5-6H2,(H,15,16)

Standard InChI Key:  RTTFSAIGPOQECY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.0968   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114   -1.7524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -0.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -0.5110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735   -0.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    0.7267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.3443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    1.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    1.7524    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
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 11 12  1  0
 12 13  2  0
 14 13  1  0
 10 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5275794

   ---

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: 283.35

Molecular Weight (Monoisotopic): 283.0137

AlogP: 3.20

#Rotatable Bonds: 5

Polar Surface Area: 50.19

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.69

CX Basic pKa: 1.05

CX LogP: 3.73

CX LogD: 0.42

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -2.32

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