Valethamate Bromide

ID: ALA2107687

Chembl Id: CHEMBL2107687

Cas Number: 90-22-2

PubChem CID: 7010

Product Number: V162966

Max Phase: Unknown

Molecular Formula: C19H32BrNO2

Molecular Weight: 306.47

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Epidosin | Resitan | valethamate bromide|90-22-2|Epidosin|Resitan|Ediposin|Epidozin|Valethamate (bromide)|Murel|Valethamate bromide [JAN]|N,N-Diethyl-N-methyl-2-((3-methyl-2-phenylpentanoyl)oxy)ethanaminium bromide|Diethyl(methyl)(2-(3-methyl-2-phenylvaleryloxy)ethyl)ammonium bromide|diethyl(methyl){2-[(3-methyl-2-phenylpentanoyl)oxy]ethyl}azanium bromide|6XFR940M2A|2-Diethylaminoethyl 2-phenyl-3-methylvalerate methyl bromide|DTXSID5049027|3-Methyl-2-phenylvaleric acid 2-diethylaminoethyl ester Show More⌵

Canonical SMILES:  CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-]

Standard InChI:  InChI=1S/C19H32NO2.BrH/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3;/h9-13,16,18H,6-8,14-15H2,1-5H3;1H/q+1;/p-1

Standard InChI Key:  CEJGGHKJHDHLAZ-UHFFFAOYSA-M

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

Calculated Properties

Molecular Weight: 306.47

Molecular Weight (Monoisotopic): 306.2428

AlogP: 3.85

#Rotatable Bonds: 9

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.05

CX LogD: 0.05

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: 0.04

References

1. Scott S. Auerbach, DrugMatrix¨ and ToxFX¨ Coordinator National Toxicology Program. DrugMatrix in vitro pharmacology data, 

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

3. PubChem BioAssay data set, 

4. Franck Touret, Magali Gilles, Karine Barral, Antoine Nougairède, Etienne Decroly, Xavier de Lamballerie, Bruno Coutard.  (2020)  In vitro screening of a FDA approved chemical library reveals potential inhibitors of SARS-CoV-2 replication,  [10.1101/2020.04.03.023846]

Source

Source(4):

• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• DrugMatrix
• SARS-CoV-2 Screening Data 2020-21