ID: ALA2165449

Max Phase: Preclinical

Molecular Formula: C12H18N2O3

Molecular Weight: 238.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1c(OC[C@@H]2CCN2)noc1COCC1CC1

Standard InChI:  InChI=1S/C12H18N2O3/c1-2-9(1)6-15-8-11-5-12(14-17-11)16-7-10-3-4-13-10/h5,9-10,13H,1-4,6-8H2/t10-/m0/s1

Standard InChI Key:  ZKRLFWVBAKQULM-JTQLQIEISA-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

Properties

Molecular Weight: 238.29

Molecular Weight (Monoisotopic): 238.1317

AlogP: 1.34

#Rotatable Bonds: 7

Polar Surface Area: 56.52

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.64

CX LogP: 0.93

CX LogD: -1.27

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: -1.02

References

1. Yu LF, Tückmantel W, Eaton JB, Caldarone B, Fedolak A, Hanania T, Brunner D, Lukas RJ, Kozikowski AP..  (2012)  Identification of novel α4β2-nicotinic acetylcholine receptor (nAChR) agonists based on an isoxazole ether scaffold that demonstrate antidepressant-like activity.,  55  (2): [PMID:22148173] [10.1021/jm201301h]

2. Yu LF, Zhang HK, Gunosewoyo H, Kozikowski AP..  (2012)  From α4β2 Nicotinic Ligands to the Discovery of σ1 Receptor Ligands: Pharmacophore Analysis and Rational Design.,  3  (12): [PMID:23641311] [10.1021/ml3002715]

Source

Source(1):

• Scientific Literature