ID: ALA2165442

Max Phase: Preclinical

Molecular Formula: C14H21N3O4

Molecular Weight: 295.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1CCCC1)OCc1cc(OC[C@@H]2CCN2)on1

Standard InChI:  InChI=1S/C14H21N3O4/c18-14(16-10-3-1-2-4-10)20-9-12-7-13(21-17-12)19-8-11-5-6-15-11/h7,10-11,15H,1-6,8-9H2,(H,16,18)/t11-/m0/s1

Standard InChI Key:  UYZYLDHDYYFCFP-NSHDSACASA-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: 295.34

Molecular Weight (Monoisotopic): 295.1532

AlogP: 1.58

#Rotatable Bonds: 6

Polar Surface Area: 85.62

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.96

CX Basic pKa: 9.61

CX LogP: 0.85

CX LogD: -1.32

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -0.78

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