ID: ALA2023164

Max Phase: Preclinical

Molecular Formula: C6H12KN3S2

Molecular Weight: 191.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(NC(=S)[S-])CC1.[K+]

Standard InChI:  InChI=1S/C6H13N3S2.K/c1-8-2-4-9(5-3-8)7-6(10)11;/h2-5H2,1H3,(H2,7,10,11);/q;+1/p-1

Standard InChI Key:  WYIPUCNJSBMGKJ-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: 191.32

Molecular Weight (Monoisotopic): 191.0551

AlogP: -0.05

#Rotatable Bonds: 1

Polar Surface Area: 18.51

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.69

CX Basic pKa: 6.60

CX LogP: 0.12

CX LogD: -0.39

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.45

Np Likeness Score: -0.99

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