6-amino-5-ethoxy-8-(naphthalen-1-yl)quinoline-2-carboxylic acid

ID: ALA5276276

Chembl Id: CHEMBL5276276

Max Phase: Preclinical

Molecular Formula: C22H18N2O3

Molecular Weight: 358.40

Names and Identifiers

Canonical SMILES:  CCOc1c(N)cc(-c2cccc3ccccc23)c2nc(C(=O)O)ccc12

Standard InChI:  InChI=1S/C22H18N2O3/c1-2-27-21-16-10-11-19(22(25)26)24-20(16)17(12-18(21)23)15-9-5-7-13-6-3-4-8-14(13)15/h3-12H,2,23H2,1H3,(H,25,26)

Standard InChI Key:  PJZKWPSCTNBEFJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276276

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 358.40

Molecular Weight (Monoisotopic): 358.1317

AlogP: 4.73

#Rotatable Bonds: 4

Polar Surface Area: 85.44

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.86

CX Basic pKa: 5.28

CX LogP: 2.83

CX LogD: 1.00

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -0.29

References

1. Gendaszewska-Darmach E, Garstka MA, Błażewska KM..  (2021)  Targeting Small GTPases and Their Prenylation in Diabetes Mellitus.,  64  (14.0): [PMID:34236862] [10.1021/acs.jmedchem.1c00410]

Source

Source(1):

• Scientific Literature