6-(4-Methylpentanoyl)-2-naphthoic acid

ID: ALA4536872

PubChem CID: 155548390

Max Phase: Preclinical

Molecular Formula: C17H18O3

Molecular Weight: 270.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCC(=O)c1ccc2cc(C(=O)O)ccc2c1

Standard InChI:  InChI=1S/C17H18O3/c1-11(2)3-8-16(18)14-6-4-13-10-15(17(19)20)7-5-12(13)9-14/h4-7,9-11H,3,8H2,1-2H3,(H,19,20)

Standard InChI Key:  BVOXJNSXCHTXBF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   15.2735   -8.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2723   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9804   -9.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9786   -7.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6872   -8.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6879   -9.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3965   -9.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1047   -9.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1000   -8.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3909   -7.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5629   -9.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555   -9.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5623  -10.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052   -7.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5154   -8.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2206   -7.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9308   -8.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6360   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9358   -9.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8002   -7.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  1  0
 11 13  2  0
  2 11  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 14 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4536872

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 270.33

Molecular Weight (Monoisotopic): 270.1256

AlogP: 4.16

#Rotatable Bonds: 5

Polar Surface Area: 54.37

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.99

CX Basic pKa: ┄

CX LogP: 4.05

CX LogD: 0.89

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: 0.07

References

1. Irvine MW, Fang G, Sapkota K, Burnell ES, Volianskis A, Costa BM, Culley G, Collingridge GL, Monaghan DT, Jane DE..  (2019)  Investigation of the structural requirements for N-methyl-D-aspartate receptor positive and negative allosteric modulators based on 2-naphthoic acid.,  164  [PMID:30622023] [10.1016/j.ejmech.2018.12.054]

Source

Source(1):

• Scientific Literature