(3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}-4,5-dihydroisoxazol-5-yl)methanol

ID: ALA2261383

Chembl Id: CHEMBL2261383

PubChem CID: 17757702

Max Phase: Preclinical

Molecular Formula: C19H22N2O3

Molecular Weight: 326.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(CCOc2ccc(C3=NOC(CO)C3)cc2)nc1

Standard InChI:  InChI=1S/C19H22N2O3/c1-2-14-3-6-16(20-12-14)9-10-23-17-7-4-15(5-8-17)19-11-18(13-22)24-21-19/h3-8,12,18,22H,2,9-11,13H2,1H3

Standard InChI Key:  UYNOWNMKOQVUFA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2261383

   (3-{4-[2-(5-Ethylpyridin-2-yl)ethoxy]phenyl}-4,5-dihydroisoxazol-5-yl)methanol

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: 326.40

Molecular Weight (Monoisotopic): 326.1630

AlogP: 2.75

#Rotatable Bonds: 7

Polar Surface Area: 63.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.64

CX LogP: 2.85

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -0.65

References

1. Gaonkar S, Rai KL, Prabhuswamy B.  (2006)  Synthesis of novel 3-[5-ethyl-2-(2-phenoxy-ethyl)-pyridin]-5-substituted isoxazoline libraries via 1,3-dipolar cycloaddition and evaluation of antimicrobial activities,  15  (7): [10.1007/s00044-006-0015-z]

Source

Source(1):

• Scientific Literature