(+/-)-1-(6-Cyclohexyl-6-phenyl-1,4-dioxan-2-yl)-N,N,N-trimethylmethanaminium Iodide

ID: ALA4634230

Chembl Id: CHEMBL4634230

PubChem CID: 75167446

Max Phase: Preclinical

Molecular Formula: C20H32INO2

Molecular Weight: 318.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[N+](C)(C)CC1COCC(c2ccccc2)(C2CCCCC2)O1.[I-]

Standard InChI:  InChI=1S/C20H32NO2.HI/c1-21(2,3)14-19-15-22-16-20(23-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4,6-7,10-11,18-19H,5,8-9,12-16H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  OQSMQUHQJAWCTB-UHFFFAOYSA-M

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: 318.48

Molecular Weight (Monoisotopic): 318.2428

AlogP: 3.58

#Rotatable Bonds: 4

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.36

CX LogD: -0.36

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: 0.68

References

1. Del Bello F, Bonifazi A, Giorgioni G, Piergentili A, Sabbieti MG, Agas D, Dell'Aera M, Matucci R, Górecki M, Pescitelli G, Vistoli G, Quaglia W..  (2020)  Novel Potent Muscarinic Receptor Antagonists: Investigation on the Nature of Lipophilic Substituents in the 5- and/or 6-Positions of the 1,4-Dioxane Nucleus.,  63  (11): [PMID:32374602] [10.1021/acs.jmedchem.9b02100]

Source

Source(1):

• Scientific Literature