(E)-3-Hydroxy-7-(4-nitrostyryl)-2-naphthoic acid

ID: ALA4534780

Chembl Id: CHEMBL4534780

PubChem CID: 155547549

Max Phase: Preclinical

Molecular Formula: C19H13NO5

Molecular Weight: 335.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc2cc(/C=C/c3ccc([N+](=O)[O-])cc3)ccc2cc1O

Standard InChI:  InChI=1S/C19H13NO5/c21-18-11-14-6-3-13(9-15(14)10-17(18)19(22)23)2-1-12-4-7-16(8-5-12)20(24)25/h1-11,21H,(H,22,23)/b2-1+

Standard InChI Key:  BBEPYRRSSZBCMY-OWOJBTEDSA-N

Alternative Forms

1. Parent:

   

   ALA4534780

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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: 335.32

Molecular Weight (Monoisotopic): 335.0794

AlogP: 4.32

#Rotatable Bonds: 4

Polar Surface Area: 100.67

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.69

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 1.75

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.42

Np Likeness Score: -0.15

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