potassium 2-(dithiocarboxylatoamino)acetate

ID: ALA2023172

Chembl Id: CHEMBL2023172

PubChem CID: 13306723

Max Phase: Preclinical

Molecular Formula: C3H3K2NO2S2

Molecular Weight: 151.21

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Potassium 2-(Dithiocarboxylatoamino)Acetate | CHEMBL2023172|SCHEMBL10877126|Potassium 2-(Dithiocarboxylatoamino)Acetate

Canonical SMILES:  O=C([O-])CNC(=S)[S-].[K+].[K+]

Standard InChI:  InChI=1S/C3H5NO2S2.2K/c5-2(6)1-4-3(7)8;;/h1H2,(H,5,6)(H2,4,7,8);;/q;2*+1/p-2

Standard InChI Key:  LYSMNHVKGWSCFP-UHFFFAOYSA-L

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: 151.21

Molecular Weight (Monoisotopic): 150.9762

AlogP: -0.12

#Rotatable Bonds: 2

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.01

CX Basic pKa: ┄

CX LogP: 0.55

CX LogD: -3.44

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.38

Np Likeness Score: -0.41

References

1. Carta F, Aggarwal M, Maresca A, Scozzafava A, McKenna R, Masini E, Supuran CT..  (2012)  Dithiocarbamates strongly inhibit carbonic anhydrases and show antiglaucoma action in vivo.,  55  (4): [PMID:22276570] [10.1021/jm300031j]

2. Syrjänen L, Tolvanen ME, Hilvo M, Vullo D, Carta F, Supuran CT, Parkkila S..  (2013)  Characterization, bioinformatic analysis and dithiocarbamate inhibition studies of two new α-carbonic anhydrases, CAH1 and CAH2, from the fruit fly Drosophila melanogaster.,  21  (6): [PMID:22989910] [10.1016/j.bmc.2012.08.046]

Source

Source(1):

• Scientific Literature