Pyridine-3-carbaldehyde

ID: ALA268493

Chembl Id: CHEMBL268493

Cas Number: 500-22-1

PubChem CID: 10371

Product Number: S47630

Max Phase: Preclinical

Molecular Formula: C6H5NO

Molecular Weight: 107.11

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Pyridine-3-Carbaldehyde | 3-Pyridinecarboxaldehyde|Nicotinaldehyde|500-22-1|Pyridine-3-carbaldehyde|3-Pyridinaldehyde|Pyridine-3-carboxaldehyde|3-Pyridylcarboxaldehyde|Nicotinic aldehyde|Nicotinealdehyde|3-FORMYLPYRIDINE|3-Pyridylaldehyde|3-Pyridinealdehyde|Rowalind|Pyridine-3-aldehyde|3-Pyridenecarboxaldehyde|NSC 8952|3-Pyridine carboxaldehyde|3-Pyridinecarbaldehyde|MFCD00006382|.beta.-Pyridinecarbonaldehyde|840R4IDQ1T|CHEMBL268493|CHEBI:28345|NSC-8952|beta-Pyridinecarbonaldehyde|EINECS 207-900Show More⌵

Canonical SMILES:  O=Cc1cccnc1

Standard InChI:  InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H

Standard InChI Key:  QJZUKDFHGGYHMC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA268493

   NICOTINALDEHYDE

Molecule Features

Natural Product: Yes

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: 107.11

Molecular Weight (Monoisotopic): 107.0371

AlogP: 0.89

#Rotatable Bonds: 1

Polar Surface Area: 29.96

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.88

CX LogP: 0.47

CX LogD: 0.47

Aromatic Rings: 1

Heavy Atoms: 8

QED Weighted: 0.50

Np Likeness Score: -0.69

References

1. Cain M, Weber RW, Guzman F, Cook JM, Barker SA, Rice KC, Crawley JN, Paul SM, Skolnick P..  (1982)  Beta-carbolines: synthesis and neurochemical and pharmacological actions on brain benzodiazepine receptors.,  25  (9): [PMID:6127411] [10.1021/jm00351a015]

2. Ford KA, Gulevich AG, Swenson TL, Casida JE..  (2011)  Neonicotinoid insecticides: oxidative stress in planta and metallo-oxidase inhibition.,  59  (9): [PMID:21476569] [10.1021/jf200485k]

3. Caboni P, Sarais G, Aissani N, Tocco G, Sasanelli N, Liori B, Carta A, Angioni A..  (2012)  Nematicidal activity of 2-thiophenecarboxaldehyde and methylisothiocyanate from caper (Capparis spinosa) against Meloidogyne incognita.,  60  (30): [PMID:22769561] [10.1021/jf302075w]

4. Fontaine F, Hequet A, Voisin-Chiret AS, Bouillon A, Lesnard A, Cresteil T, Jolivalt C, Rault S..  (2014)  First identification of boronic species as novel potential inhibitors of the Staphylococcus aureus NorA efflux pump.,  57  (6): [PMID:24499135] [10.1021/jm401808n]

5. Nirmal CR, Rao R, Hopper W..  (2015)  Inhibition of 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis: in silico screening and in vitro validation.,  105  [PMID:26491981] [10.1016/j.ejmech.2015.10.014]

6. Huber SK, Höfner G, Wanner KT..  (2019)  Application of the concept of oxime library screening by mass spectrometry (MS) binding assays to pyrrolidine-3-carboxylic acid derivatives as potential inhibitors of γ-aminobutyric acid transporter 1 (GAT1).,  27  (13): [PMID:31097402] [10.1016/j.bmc.2019.05.001]

7. Kern F, Wanner KT..  (2019)  Screening oxime libraries by means of mass spectrometry (MS) binding assays: Identification of new highly potent inhibitors to optimized inhibitors γ-aminobutyric acid transporter 1.,  27  (7): [PMID:30777661] [10.1016/j.bmc.2019.02.015]

8.  (2018)  INHIBITORS OF SARM1 NADase ACTIVITY AND USES THEREOF, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data