3-fluoro-4-((hydroxyimino)methyl)-1-methylpyridinium

ID: ALA553215

Chembl Id: CHEMBL553215

PubChem CID: 135965859

Max Phase: Preclinical

Molecular Formula: C7H8ClFN2O

Molecular Weight: 155.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1ccc(/C=N/O)c(F)c1.[Cl-]

Standard InChI:  InChI=1S/C7H7FN2O.ClH/c1-10-3-2-6(4-9-11)7(8)5-10;/h2-5H,1H3;1H

Standard InChI Key:  IDDDYWOIJZLXNI-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: 155.15

Molecular Weight (Monoisotopic): 155.0615

AlogP: 0.46

#Rotatable Bonds: 1

Polar Surface Area: 36.47

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.89

CX Basic pKa: 0.29

CX LogP: -3.32

CX LogD: -3.86

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.27

Np Likeness Score: -0.50

References

1. Jeong HC, Kang NS, Park NJ, Yum EK, Jung YS..  (2009)  Reactivation potency of fluorinated pyridinium oximes for acetylcholinesterases inhibited by paraoxon organophosphorus agent.,  19  (4): [PMID:19124241] [10.1016/j.bmcl.2008.12.070]

2. Jeong HC, Park NJ, Chae CH, Musilek K, Kassa J, Kuca K, Jung YS..  (2009)  Fluorinated pyridinium oximes as potential reactivators for acetylcholinesterases inhibited by paraoxon organophosphorus agent.,  17  (17): [PMID:19665386] [10.1016/j.bmc.2009.07.043]

Source

Source(1):

• Scientific Literature