Sodium salt phenyl-(pyridin-2-ylsulfanyl)-acetate

ID: ALA44661

PubChem CID: 44291305

Max Phase: Preclinical

Molecular Formula: C13H10NNaO2S

Molecular Weight: 245.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([O-])C(Sc1ccccn1)c1ccccc1.[Na+]

Standard InChI:  InChI=1S/C13H11NO2S.Na/c15-13(16)12(10-6-2-1-3-7-10)17-11-8-4-5-9-14-11;/h1-9,12H,(H,15,16);/q;+1/p-1

Standard InChI Key:  YUHWXYSUBVLKOL-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.8375   -5.5917    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    4.6292   -5.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -4.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -5.2042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -4.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -5.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -4.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -6.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -4.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -3.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  2  0
  7  2  1  0
  8  2  2  0
  9  3  1  0
 10  6  1  0
 11  5  1  0
 12  9  1  0
 13  9  2  0
 14 15  1  0
 15 11  2  0
 16 13  1  0
 17 12  2  0
 18 16  2  0
 17 18  1  0
 14 10  2  0
M  CHG  2   1   1   7  -1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 245.30

Molecular Weight (Monoisotopic): 245.0510

AlogP: 3.00

#Rotatable Bonds: 4

Polar Surface Area: 50.19

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.88

CX Basic pKa: 4.01

CX LogP: 2.51

CX LogD: -0.23

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.84

Np Likeness Score: -1.08

References

1. Walker KA, Sjogren EB, Matthews TR..  (1985)  Antitrichomonal activity of mesoionic thiazolo[3,2-a]pyridines.,  28  (11): [PMID:4067993] [10.1021/jm00149a023]

Source

Source(1):

• Scientific Literature