N-Chlorotaurine

ID: ALA539204

Chembl Id: CHEMBL539204

Cas Number: 51036-13-6

PubChem CID: 108018

Max Phase: Preclinical

Molecular Formula: C2H6ClNO3S

Molecular Weight: 159.59

Molecule Type: Small molecule

Names and Identifiers

Synonyms: N-Chlorotaurine | N-Chlorotaurine|Taurochloramine|2-(Chloroamino)ethanesulfonic acid|N-Monochlorotaurine|Taurine monochloramine|51036-13-6|Ethanesulfonic acid, 2-(chloroamino)-|NCT|SCHEMBL117521|CHEMBL539204|DTXSID80199047|DB06633

Canonical SMILES:  O=S(=O)(O)CCNCl

Standard InChI:  InChI=1S/C2H6ClNO3S/c3-4-1-2-8(5,6)7/h4H,1-2H2,(H,5,6,7)

Standard InChI Key:  NMMHHSLZJLPMEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA539204

   N-Chlorotaurine

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: 159.59

Molecular Weight (Monoisotopic): 158.9757

AlogP: -0.38

#Rotatable Bonds: 3

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.19

CX Basic pKa: 3.07

CX LogP: -1.86

CX LogD: -3.11

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.44

Np Likeness Score: 0.19

References

1. Fürnkranz U, Nagl M, Gottardi W, Köhsler M, Aspöck H, Walochnik J..  (2008)  Cytotoxic activity of N-chlorotaurine on Acanthamoeba spp.,  52  (2): [PMID:18039920] [10.1128/aac.00715-07]

2. Bala V, Chhonker YS..  (2018)  Recent developments in anti-Trichomonas research: An update review.,  143  [PMID:29175675] [10.1016/j.ejmech.2017.11.029]

Source

Source(1):

• Scientific Literature