ID: ALA2023165

Max Phase: Preclinical

Molecular Formula: C5H10KNS2

Molecular Weight: 149.28

Molecule Type: Small molecule

Representations

Synonyms (1): (+/-)-Potassium Sec-Butylcarbamodithioate
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C5H11NS2.K/c1-3-4(2)6-5(7)8;/h4H,3H2,1-2H3,(H2,6,7,8);/q;+1/p-1

Standard InChI Key:  BDQTWKJZSWNKAL-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

Properties

Molecular Weight: 149.28

Molecular Weight (Monoisotopic): 149.0333

AlogP: 1.59

#Rotatable Bonds: 2

Polar Surface Area: 12.03

Molecular Species: ACID

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.03

CX Basic pKa:

CX LogP: 2.37

CX LogD: 1.22

Aromatic Rings: 0

Heavy Atoms: 8

QED Weighted: 0.46

Np Likeness Score: -1.33

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