2-2-{4-[5-(3,4-dimethoxybenzyl)-4,5-dihydroisoxazol-3-yl]-phenoxy}ethyl-5-ethylpyridine

ID: ALA2261385

Chembl Id: CHEMBL2261385

PubChem CID: 76319347

Max Phase: Preclinical

Molecular Formula: C27H30N2O4

Molecular Weight: 446.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(CCOc2ccc(C3=NOC(Cc4ccc(OC)c(OC)c4)C3)cc2)nc1

Standard InChI:  InChI=1S/C27H30N2O4/c1-4-19-5-9-22(28-18-19)13-14-32-23-10-7-21(8-11-23)25-17-24(33-29-25)15-20-6-12-26(30-2)27(16-20)31-3/h5-12,16,18,24H,4,13-15,17H2,1-3H3

Standard InChI Key:  ZBHDKDYBUPZSKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2261385

   5-[(3,4-Dimethoxyphenyl)methyl]-3-[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]-4,5-dihydro-1,2-oxazole

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: 446.55

Molecular Weight (Monoisotopic): 446.2206

AlogP: 5.02

#Rotatable Bonds: 10

Polar Surface Area: 62.17

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.64

CX LogP: 5.24

CX LogD: 5.23

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -0.56

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