3,4-Dimethyl-5-(2-undecyloxyethyl)-1,3-thiazol-3-ium iodide

ID: ALA3754626

Chembl Id: CHEMBL3754626

PubChem CID: 127026375

Max Phase: Preclinical

Molecular Formula: C18H34INOS

Molecular Weight: 312.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCOCCc1sc[n+](C)c1C.[I-]

Standard InChI:  InChI=1S/C18H34NOS.HI/c1-4-5-6-7-8-9-10-11-12-14-20-15-13-18-17(2)19(3)16-21-18;/h16H,4-15H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  LNBVLPFCPMZWNW-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: 312.54

Molecular Weight (Monoisotopic): 312.2356

AlogP: 4.97

#Rotatable Bonds: 13

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: 2.00

CX LogD: 2.00

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.37

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