6-(3-Cyclopentylprop-1-yl)-2-naphthoic acid

ID: ALA4530995

Chembl Id: CHEMBL4530995

PubChem CID: 56654449

Max Phase: Preclinical

Molecular Formula: C19H22O2

Molecular Weight: 282.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2cc(CCCC3CCCC3)ccc2c1

Standard InChI:  InChI=1S/C19H22O2/c20-19(21)18-11-10-16-12-15(8-9-17(16)13-18)7-3-6-14-4-1-2-5-14/h8-14H,1-7H2,(H,20,21)

Standard InChI Key:  UUVNRWAVRNNGGQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4530995

   6-(3-Cyclopentylpropyl)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: 282.38

Molecular Weight (Monoisotopic): 282.1620

AlogP: 5.05

#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: 5.62

CX LogD: 2.46

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: 0.22

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