ID: ALA128358

Max Phase: Preclinical

Molecular Formula: C22H35NO

Molecular Weight: 329.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1CCCC2CCCCN1CCCC(C)(C)C1

Standard InChI:  InChI=1S/C22H35NO/c1-22(2)14-8-16-23(17-22)15-5-4-9-18-10-6-12-20-19(18)11-7-13-21(20)24-3/h7,11,13,18H,4-6,8-10,12,14-17H2,1-3H3

Standard InChI Key:  WEUUSZNKIJMTMI-UHFFFAOYSA-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: 329.53

Molecular Weight (Monoisotopic): 329.2719

AlogP: 5.41

#Rotatable Bonds: 6

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.01

CX LogP: 5.75

CX LogD: 3.20

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: 0.09

References

1. Berardi F, Santoro S, Perrone R, Tortorella V, Govoni S, Lucchi L..  (1998)  N-[omega-(Tetralin-1-yl)alkyl] derivatives of 3,3-dimethylpiperidine are highly potent and selective sigma1 or sigma2 ligands.,  41  (21): [PMID:9767631] [10.1021/jm970692a]

2. Ferorelli S, Abate C, Pedone MP, Colabufo NA, Contino M, Perrone R, Berardi F..  (2011)  Synthesis and binding assays of novel 3,3-dimethylpiperidine derivatives with various lipophilicities as σ₁ receptor ligands.,  19  (24): [PMID:22075234] [10.1016/j.bmc.2011.10.023]

Source

Source(1):

• Scientific Literature