(S)-1-(3-(3-(3,4-dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl)propyl)-4-(2-ethoxyphenyl)piperazine

ID: ALA243225

Chembl Id: CHEMBL243225

PubChem CID: 16744003

Max Phase: Preclinical

Molecular Formula: C26H35N3O4

Molecular Weight: 453.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1N1CCN(CCC[C@H]2CC(c3ccc(OC)c(OC)c3)=NO2)CC1

Standard InChI:  InChI=1S/C26H35N3O4/c1-4-32-24-10-6-5-9-23(24)29-16-14-28(15-17-29)13-7-8-21-19-22(27-33-21)20-11-12-25(30-2)26(18-20)31-3/h5-6,9-12,18,21H,4,7-8,13-17,19H2,1-3H3/t21-/m0/s1

Standard InChI Key:  BUSRXNBLQQVZCO-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA243225

   (S)-1-(3-(3-(3,4-dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl)propyl)-4-(2-ethoxyphenyl)piperazine

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: 453.58

Molecular Weight (Monoisotopic): 453.2628

AlogP: 4.20

#Rotatable Bonds: 10

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.06

CX LogP: 4.13

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -0.99

References

1. Jung JY, Jung SH, Koh HY..  (2007)  Asymmetric synthesis of chiral piperazinylpropylisoxazoline ligands for dopamine receptors.,  42  (7): [PMID:17316913] [10.1016/j.ejmech.2006.12.030]

Source

Source(1):

• Scientific Literature