ID: ALA2023170

Max Phase: Preclinical

Molecular Formula: C8H15KN2S2

Molecular Weight: 204.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  S=C([S-])NCCN1CCCCC1.[K+]

Standard InChI:  InChI=1S/C8H16N2S2.K/c11-8(12)9-4-7-10-5-2-1-3-6-10;/h1-7H2,(H2,9,11,12);/q;+1/p-1

Standard InChI Key:  TYXLLJRCJVAQCM-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: 204.36

Molecular Weight (Monoisotopic): 204.0755

AlogP: 1.28

#Rotatable Bonds: 3

Polar Surface Area: 15.27

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.76

CX Basic pKa: 8.41

CX LogP: 1.49

CX LogD: 1.46

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.53

Np Likeness Score: -1.70

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