(E)-3-Hydroxy-7-styryl-2-naphthoic acid

ID: ALA4593032

Chembl Id: CHEMBL4593032

PubChem CID: 155569387

Max Phase: Preclinical

Molecular Formula: C19H14O3

Molecular Weight: 290.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc2cc(/C=C/c3ccccc3)ccc2cc1O

Standard InChI:  InChI=1S/C19H14O3/c20-18-12-15-9-8-14(7-6-13-4-2-1-3-5-13)10-16(15)11-17(18)19(21)22/h1-12,20H,(H,21,22)/b7-6+

Standard InChI Key:  CLYTYBSLQVGWSS-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA4593032

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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: 290.32

Molecular Weight (Monoisotopic): 290.0943

AlogP: 4.41

#Rotatable Bonds: 3

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.69

CX Basic pKa: ┄

CX LogP: 5.31

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: 0.29

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