3-Methyl-5-(quinuclidin-3-ylmethyl)-1,2,4-oxadiazole methiodide

ID: ALA4525713

PubChem CID: 155543237

Max Phase: Preclinical

Molecular Formula: C12H20IN3O

Molecular Weight: 222.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1noc(CC2C[N+]3(C)CCC2CC3)n1.[I-]

Standard InChI:  InChI=1S/C12H20N3O.HI/c1-9-13-12(16-14-9)7-11-8-15(2)5-3-10(11)4-6-15;/h10-11H,3-8H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  ZVFYYJBGBIEXSU-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   26.4589  -20.2420    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   27.8260  -19.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473  -19.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1109  -18.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3254  -19.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0800  -18.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4412  -18.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6467  -18.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4748  -17.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8670  -18.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5310  -18.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5262  -19.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3090  -20.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7988  -19.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3186  -18.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6197  -19.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0330  -20.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
 14 16  1  0
  3 17  1  0
M  CHG  2   1  -1   3   1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 222.31

Molecular Weight (Monoisotopic): 222.1601

AlogP: 1.41

#Rotatable Bonds: 2

Polar Surface Area: 38.92

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -3.25

CX LogD: -3.25

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.71

Np Likeness Score: -0.54

References

1. Quadri M, Silnović A, Matera C, Horenstein NA, Stokes C, De Amici M, Papke RL, Dallanoce C..  (2018)  Novel 5-(quinuclidin-3-ylmethyl)-1,2,4-oxadiazoles to investigate the activation of the α7 nicotinic acetylcholine receptor subtype: Synthesis and electrophysiological evaluation.,  160  [PMID:30342362] [10.1016/j.ejmech.2018.10.015]

Source

Source(1):

• Scientific Literature