ID: ALA2165438

Max Phase: Preclinical

Molecular Formula: C14H17N3O2

Molecular Weight: 259.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1

Standard InChI:  InChI=1S/C14H17N3O2/c1-2-4-11(5-3-1)16-9-13-8-14(19-17-13)18-10-12-6-7-15-12/h1-5,8,12,15-16H,6-7,9-10H2/t12-/m0/s1

Standard InChI Key:  SQFJKFLBIZIIDQ-LBPRGKRZSA-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: 259.31

Molecular Weight (Monoisotopic): 259.1321

AlogP: 2.03

#Rotatable Bonds: 6

Polar Surface Area: 59.32

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.61

CX LogP: 1.13

CX LogD: -1.04

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: -0.85

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]

Source

Source(1):

• Scientific Literature