ID: ALA2023162

Max Phase: Preclinical

Molecular Formula: C13H22N2S2

Molecular Weight: 169.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CC.S=C(S)Nc1ccccc1

Standard InChI:  InChI=1S/C7H7NS2.C6H15N/c9-7(10)8-6-4-2-1-3-5-6;1-4-7(5-2)6-3/h1-5H,(H2,8,9,10);4-6H2,1-3H3

Standard InChI Key:  UUSCFBLCKYXMEM-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

Properties

Molecular Weight: 169.27

Molecular Weight (Monoisotopic): 169.0020

AlogP: 2.31

#Rotatable Bonds: 1

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: 1.33

CX Basic pKa:

CX LogP: 3.09

CX LogD: 1.44

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.49

Np Likeness Score: -1.17

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