ID: ALA5175530

PubChem CID: 129056976

Max Phase: Preclinical

Molecular Formula: C26H33N3O2

Molecular Weight: 419.57

Names and Identifiers

Canonical SMILES:  CCCN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1

Standard InChI:  InChI=1S/C26H33N3O2/c1-2-11-27-13-15-28(16-14-27)22-8-9-23-21-10-12-29(25(17-21)24(23)18-22)26(30)31-19-20-6-4-3-5-7-20/h3-9,18,21,25H,2,10-17,19H2,1H3

Standard InChI Key:  FFCRKESJGXTNRJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.9910    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5175530

   ---

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: 419.57

Molecular Weight (Monoisotopic): 419.2573

AlogP: 4.79

#Rotatable Bonds: 5

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.46

CX LogP: 4.68

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.70

Np Likeness Score: -0.56

References

1. Walby GD, Martin SF..  (2022)  Preparation of novel analogs of 2-arylpiperidines and evaluation of their sigma receptor binding affinities.,  235  [PMID:35395511] [10.1016/j.ejmech.2022.114310]

Source

Source(1):

• Scientific Literature