ID: ALA5197631

Max Phase: Preclinical

Molecular Formula: C21H26INO

Molecular Weight: 308.45

Representations

Canonical SMILES:  C[N+]1(C)CCC[C@H]1COc1ccc(/C=C/c2ccccc2)cc1.[I-]

Standard InChI:  InChI=1S/C21H26NO.HI/c1-22(2)16-6-9-20(22)17-23-21-14-12-19(13-15-21)11-10-18-7-4-3-5-8-18;/h3-5,7-8,10-15,20H,6,9,16-17H2,1-2H3;1H/q+1;/p-1/b11-10+;/t20-;/m0./s1

Standard InChI Key:  RCXIROMSFPNTIA-QCTSMGTKSA-M

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

Properties

Molecular Weight: 308.45

Molecular Weight (Monoisotopic): 308.2009

AlogP: 4.47

#Rotatable Bonds: 5

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.48

CX LogD: 0.48

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: 0.59

References

1. Bavo F, Pallavicini M, Pucci S, Appiani R, Giraudo A, Eaton B, Lucero L, Gotti C, Moretti M, Whiteaker P, Bolchi C..  (2022)  From 2-Triethylammonium Ethyl Ether of 4-Stilbenol (MG624) to Selective Small-Molecule Antagonists of Human α9α10 Nicotinic Receptor by Modifications at the Ammonium Ethyl Residue.,  65  (14.0): [PMID:35834819] [10.1021/acs.jmedchem.2c00746]

Source

Source(1):

• Scientific Literature