(9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decan-9-yl)(phenyl)methanone

ID: ALA5285937

Max Phase: Preclinical

Molecular Formula: C27H34N2O2

Molecular Weight: 418.58

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)C1(N2CCN(Cc3ccccc3)CC2)CCOC2(CCCC2)C1

Standard InChI:  InChI=1S/C27H34N2O2/c30-25(24-11-5-2-6-12-24)27(15-20-31-26(22-27)13-7-8-14-26)29-18-16-28(17-19-29)21-23-9-3-1-4-10-23/h1-6,9-12H,7-8,13-22H2

Standard InChI Key:  KOTAUKMMTMZZBN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285937

   ---

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: 418.58

Molecular Weight (Monoisotopic): 418.2620

AlogP: 4.55

#Rotatable Bonds: 5

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.08

CX LogP: 4.46

CX LogD: 4.29

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: -0.32

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