2-naphthaldehyde

ID: ALA2289234

Cas Number: 66-99-9

PubChem CID: 6201

Product Number: N106388, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H8O

Molecular Weight: 156.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=Cc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H

Standard InChI Key:  PJKVFARRVXDXAD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   15.7151   -1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0057   -1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4245   -1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4245   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7151   -3.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0057   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3004   -3.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3004   -1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1282   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8316   -1.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  2  1  0
  2  6  2  0
  2  1  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289234

   2-Naphthaldehyde

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: 156.18

Molecular Weight (Monoisotopic): 156.0575

AlogP: 2.65

#Rotatable Bonds: 1

Polar Surface Area: 17.07

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.58

Np Likeness Score: -0.02

References

1. Caboni P, Aissani N, Cabras T, Falqui A, Marotta R, Liori B, Ntalli N, Sarais G, Sasanelli N, Tocco G..  (2013)  Potent nematicidal activity of phthalaldehyde, salicylaldehyde, and cinnamic aldehyde against Meloidogyne incognita.,  61  (8): [PMID:23379671] [10.1021/jf305164m]

2. 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]

3. 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]

4. 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]

Source

Source(1):

• Scientific Literature