3-[5-(5-[(S)-2-Azetidinylmethoxy]-3-pyridyl)-3-isoxazolyl]-1-propanol Hydrochloride

ID: ALA1835609

Chembl Id: CHEMBL1835609

PubChem CID: 56595309

Max Phase: Preclinical

Molecular Formula: C15H20ClN3O3

Molecular Weight: 289.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1

Standard InChI:  InChI=1S/C15H19N3O3.ClH/c19-5-1-2-12-7-15(21-18-12)11-6-14(9-16-8-11)20-10-13-3-4-17-13;/h6-9,13,17,19H,1-5,10H2;1H/t13-;/m0./s1

Standard InChI Key:  UBQRACCCHXXOJB-ZOWNYOTGSA-N

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: 289.34

Molecular Weight (Monoisotopic): 289.1426

AlogP: 1.40

#Rotatable Bonds: 7

Polar Surface Area: 80.41

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.77

CX LogP: -0.05

CX LogD: -2.36

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -0.63

References

1. Liu J, Yu LF, Eaton JB, Caldarone B, Cavino K, Ruiz C, Terry M, Fedolak A, Wang D, Ghavami A, Lowe DA, Brunner D, Lukas RJ, Kozikowski AP..  (2011)  Discovery of isoxazole analogues of sazetidine-A as selective α4β2-nicotinic acetylcholine receptor partial agonists for the treatment of depression.,  54  (20): [PMID:21905669] [10.1021/jm200855b]

Source

Source(1):

• Scientific Literature