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

ID: ALA243224

Chembl Id: CHEMBL243224

PubChem CID: 16744171

Max Phase: Preclinical

Molecular Formula: C26H35N3O4

Molecular Weight: 453.58

Molecule Type: Small molecule

Associated Items:

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-/m1/s1

Standard InChI Key:  BUSRXNBLQQVZCO-OAQYLSRUSA-N

Associated Targets(Human)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD4 Tchem Dopamine D4 receptor (7907 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD3 Tclin Dopamine D3 receptor (14368 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD2 Tclin Dopamine receptors; D2 & D3 (635 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD3 Tclin Dopamine receptors; D3 & D4 (312 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 453.58Molecular Weight (Monoisotopic): 453.2628AlogP: 4.20#Rotatable Bonds: 10
Polar Surface Area: 55.76Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.06CX LogP: 4.13CX LogD: 3.39
Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.54Np 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