ID: ALA2165445

Max Phase: Preclinical

Molecular Formula: C9H14N2O2

Molecular Weight: 182.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(OC[C@@H]2CCCN2)on1

Standard InChI:  InChI=1S/C9H14N2O2/c1-7-5-9(13-11-7)12-6-8-3-2-4-10-8/h5,8,10H,2-4,6H2,1H3/t8-/m0/s1

Standard InChI Key:  TYKDRDFDSIJSPX-QMMMGPOBSA-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: 182.22

Molecular Weight (Monoisotopic): 182.1055

AlogP: 1.11

#Rotatable Bonds: 3

Polar Surface Area: 47.29

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.29

CX LogP: 0.50

CX LogD: -2.23

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.76

Np Likeness Score: -0.38

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