5-Pyridin-3-yl-furan-2-carbaldehyde oxime

ID: ALA178547

Chembl Id: CHEMBL178547

Max Phase: Preclinical

Molecular Formula: C10H8N2O2

Molecular Weight: 188.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O/N=C/c1ccc(-c2cccnc2)o1

Standard InChI:  InChI=1S/C10H8N2O2/c13-12-7-9-3-4-10(14-9)8-2-1-5-11-6-8/h1-7,13H/b12-7+

Standard InChI Key:  NJFOVAJRFITZIG-KPKJPENVSA-N

Alternative Forms

1. Parent:

   

   ALA178547

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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: 188.19

Molecular Weight (Monoisotopic): 188.0586

AlogP: 2.15

#Rotatable Bonds: 2

Polar Surface Area: 58.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.09

CX Basic pKa: 4.16

CX LogP: 1.11

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.45

Np Likeness Score: -1.25

References

1. Denton TT, Zhang X, Cashman JR..  (2005)  5-substituted, 6-substituted, and unsubstituted 3-heteroaromatic pyridine analogues of nicotine as selective inhibitors of cytochrome P-450 2A6.,  48  (1): [PMID:15634016] [10.1021/jm049696n]

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

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data