potassium morpholinocarbamodithioate

ID: ALA2023163

Chembl Id: CHEMBL2023163

PubChem CID: 57326130

Max Phase: Preclinical

Molecular Formula: C5H9KN2OS2

Molecular Weight: 178.28

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Potassium Morpholinocarbamodithioate | CHEMBL2023163|morpholinocarbamodithioic acid|SCHEMBL14843848|potassium morpholinodithiocarbamate|Potassium Morpholinocarbamodithioate

Canonical SMILES:  S=C([S-])NN1CCOCC1.[K+]

Standard InChI:  InChI=1S/C5H10N2OS2.K/c9-5(10)6-7-1-3-8-4-2-7;/h1-4H2,(H2,6,9,10);/q;+1/p-1

Standard InChI Key:  BAUKDOWGIXJRLA-UHFFFAOYSA-M

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: 178.28

Molecular Weight (Monoisotopic): 178.0235

AlogP: 0.04

#Rotatable Bonds: 1

Polar Surface Area: 24.50

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.91

CX Basic pKa: 0.73

CX LogP: 0.31

CX LogD: -0.65

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.44

Np Likeness Score: -1.32

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