(S)-1-(bis(4-fluorophenyl)methyl)-4-(3-(3-(3,4-dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl)propyl)piperazine

ID: ALA390181

Chembl Id: CHEMBL390181

PubChem CID: 16744005

Max Phase: Preclinical

Molecular Formula: C31H35F2N3O3

Molecular Weight: 535.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=NO[C@@H](CCCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2)cc1OC

Standard InChI:  InChI=1S/C31H35F2N3O3/c1-37-29-14-9-24(20-30(29)38-2)28-21-27(39-34-28)4-3-15-35-16-18-36(19-17-35)31(22-5-10-25(32)11-6-22)23-7-12-26(33)13-8-23/h5-14,20,27,31H,3-4,15-19,21H2,1-2H3/t27-/m0/s1

Standard InChI Key:  PBLLZSMBTAPYBH-MHZLTWQESA-N

Alternative Forms

1. Parent:

   

   ALA390181

   (S)-1-(bis(4-fluorophenyl)methyl)-4-(3-(3-(3,4-dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl)propyl)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: 535.64

Molecular Weight (Monoisotopic): 535.2646

AlogP: 5.66

#Rotatable Bonds: 10

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.04

CX LogP: 5.84

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: -0.90

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