triethylammonium pyridin-4-ylmethylcarbamodithioate

ID: ALA2023169

Chembl Id: CHEMBL2023169

Max Phase: Preclinical

Molecular Formula: C13H23N3S2

Molecular Weight: 184.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CC.S=C(S)NCc1ccncc1

Standard InChI:  InChI=1S/C7H8N2S2.C6H15N/c10-7(11)9-5-6-1-3-8-4-2-6;1-4-7(5-2)6-3/h1-4H,5H2,(H2,9,10,11);4-6H2,1-3H3

Standard InChI Key:  RGUPHJRBKJLCPV-UHFFFAOYSA-N

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: 184.29

Molecular Weight (Monoisotopic): 184.0129

AlogP: 1.39

#Rotatable Bonds: 2

Polar Surface Area: 24.92

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.03

CX Basic pKa: 5.02

CX LogP: -0.25

CX LogD: 0.43

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.54

Np Likeness Score: -1.27

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