ID: ALA2165443

Max Phase: Preclinical

Molecular Formula: C8H11FN2O2

Molecular Weight: 186.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  FCc1cc(OC[C@@H]2CCN2)on1

Standard InChI:  InChI=1S/C8H11FN2O2/c9-4-7-3-8(13-11-7)12-5-6-1-2-10-6/h3,6,10H,1-2,4-5H2/t6-/m0/s1

Standard InChI Key:  DTIFFHAURKBXJT-LURJTMIESA-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: 186.19

Molecular Weight (Monoisotopic): 186.0805

AlogP: 0.88

#Rotatable Bonds: 4

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: 9.61

CX LogP: 0.06

CX LogD: -2.11

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.76

Np Likeness Score: -0.31

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