5-(2-Decyloxyethyl)-3,4-dimethyl-1,3-thiazol-3-ium iodide

ID: ALA3753244

Chembl Id: CHEMBL3753244

PubChem CID: 127026373

Max Phase: Preclinical

Molecular Formula: C17H32INOS

Molecular Weight: 298.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCOCCc1sc[n+](C)c1C.[I-]

Standard InChI:  InChI=1S/C17H32NOS.HI/c1-4-5-6-7-8-9-10-11-13-19-14-12-17-16(2)18(3)15-20-17;/h15H,4-14H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  WKCOTPRFOPTWSK-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: 298.52

Molecular Weight (Monoisotopic): 298.2199

AlogP: 4.58

#Rotatable Bonds: 12

Polar Surface Area: 13.11

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.41

Np Likeness Score: -0.13

References

1. Zablotskaya A, Segal I, Geronikaki A, Kazachonokh G, Popelis Y, Shestakova I, Nikolajeva V, Eze D.  (2015)  Synthesis and biological evaluation of lipid-like 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole derivatives as potential anticancer and antimicrobial agents,  6  (8): [10.1039/C5MD00140D]

Source

Source(1):

• Scientific Literature