(RS)-6-(5-Methylhexan-2-yl)-2-naphthoic acid

ID: ALA4531020

Chembl Id: CHEMBL4531020

PubChem CID: 155545964

Max Phase: Preclinical

Molecular Formula: C18H22O2

Molecular Weight: 270.37

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H22O2/c1-12(2)4-5-13(3)14-6-7-16-11-17(18(19)20)9-8-15(16)10-14/h6-13H,4-5H2,1-3H3,(H,19,20)

Standard InChI Key:  AXDZULJTTMUVHU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4531020

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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: 270.37

Molecular Weight (Monoisotopic): 270.1620

AlogP: 5.08

#Rotatable Bonds: 5

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.99

CX Basic pKa: ┄

CX LogP: 5.49

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.82

Np Likeness Score: 0.21

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