(9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decan-9-yl)(6-(trifluoromethyl)pyridin-2-yl)methanone

ID: ALA5286127

Max Phase: Preclinical

Molecular Formula: C27H32F3N3O2

Molecular Weight: 487.57

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(C(F)(F)F)n1)C1(N2CCN(Cc3ccccc3)CC2)CCOC2(CCCC2)C1

Standard InChI:  InChI=1S/C27H32F3N3O2/c28-27(29,30)23-10-6-9-22(31-23)24(34)26(13-18-35-25(20-26)11-4-5-12-25)33-16-14-32(15-17-33)19-21-7-2-1-3-8-21/h1-3,6-10H,4-5,11-20H2

Standard InChI Key:  GCTOGNGLOSXOBN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286127

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 487.57

Molecular Weight (Monoisotopic): 487.2447

AlogP: 4.96

#Rotatable Bonds: 5

Polar Surface Area: 45.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.79

CX LogP: 4.89

CX LogD: 4.80

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.56

Np Likeness Score: -0.73

References

1. Zhuang T, Xiong J, Hao S, Du W, Liu Z, Liu B, Zhang G, Chen Y..  (2021)  Bifunctional μ opioid and σ₁ receptor ligands as novel analgesics with reduced side effects.,  223  [PMID:34175542] [10.1016/j.ejmech.2021.113658]

Source

Source(1):

• Scientific Literature