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

ID: ALA4452216

Chembl Id: CHEMBL4452216

Cas Number: 1357838-47-1

PubChem CID: 56654447

Max Phase: Preclinical

Molecular Formula: C17H20O2

Molecular Weight: 256.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCCc1ccc2cc(C(=O)O)ccc2c1

Standard InChI:  InChI=1S/C17H20O2/c1-12(2)4-3-5-13-6-7-15-11-16(17(18)19)9-8-14(15)10-13/h6-12H,3-5H2,1-2H3,(H,18,19)

Standard InChI Key:  ZQLORCYRMVILSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4452216

   6-(4-Methylpentyl)naphthalene-2-carboxylic acid

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: 256.34

Molecular Weight (Monoisotopic): 256.1463

AlogP: 4.52

#Rotatable Bonds: 5

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.99

CX Basic pKa: ┄

CX LogP: 5.20

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: 0.27

References

1. Burnell ES, Irvine M, Fang G, Sapkota K, Jane DE, Monaghan DT..  (2018)  Positive and Negative Allosteric Modulators of N-Methyl-d-aspartate (NMDA) Receptors: Structure-Activity Relationships and Mechanisms of Action.,  62  (1): [PMID:29446949] [10.1021/acs.jmedchem.7b01640]

2. 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