8-Methoxy-4-o-tolyloxy-quinoline-3-carboxylic acid ethyl ester

ID: ALA334058

PubChem CID: 10042683

Max Phase: Preclinical

Molecular Formula: C20H19NO4

Molecular Weight: 337.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cnc2c(OC)cccc2c1Oc1ccccc1C

Standard InChI:  InChI=1S/C20H19NO4/c1-4-24-20(22)15-12-21-18-14(9-7-11-17(18)23-3)19(15)25-16-10-6-5-8-13(16)2/h5-12H,4H2,1-3H3

Standard InChI Key:  ICHRLSQYPODHHY-UHFFFAOYSA-N

Molfile:  

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   -2.2333   -5.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -5.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA334058

   Ethyl 8-methoxy-4-(2-methylphenoxy)quinoline-3-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 337.38

Molecular Weight (Monoisotopic): 337.1314

AlogP: 4.52

#Rotatable Bonds: 5

Polar Surface Area: 57.65

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.10

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -0.63

References

1. Ife RJ, Brown TH, Keeling DJ, Leach CA, Meeson ML, Parsons ME, Reavill DR, Theobald CJ, Wiggall KJ..  (1992)  Reversible inhibitors of the gastric (H+/K+)-ATPase. 3. 3-substituted-4-(phenylamino)quinolines.,  35  (18): [PMID:1326634] [10.1021/jm00096a018]

Source

Source(1):

• Scientific Literature