S-(5-(Pyridin-3-yl)furan-2-yl)methyl ethanethioate

ID: ALA386124

Chembl Id: CHEMBL386124

Cas Number: 859239-18-2

PubChem CID: 11993872

Max Phase: Preclinical

Molecular Formula: C12H11NO2S

Molecular Weight: 233.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)SCc1ccc(-c2cccnc2)o1

Standard InChI:  InChI=1S/C12H11NO2S/c1-9(14)16-8-11-4-5-12(15-11)10-3-2-6-13-7-10/h2-7H,8H2,1H3

Standard InChI Key:  RZXSREPAAUXUKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA386124

   S-(5-(Pyridin-3-yl)furan-2-yl)methyl ethanethioate

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: 233.29

Molecular Weight (Monoisotopic): 233.0510

AlogP: 3.12

#Rotatable Bonds: 3

Polar Surface Area: 43.10

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.17

CX LogP: 1.55

CX LogD: 1.55

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: -0.89

References

1. Yano JK, Denton TT, Cerny MA, Zhang X, Johnson EF, Cashman JR..  (2006)  Synthetic inhibitors of cytochrome P-450 2A6: inhibitory activity, difference spectra, mechanism of inhibition, and protein cocrystallization.,  49  (24): [PMID:17125252] [10.1021/jm060519r]

2.  (2013)  Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data