(Z)-2-(3-((6-(4-Ethylphenoxy)hexyl)oxy)benzylidene)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3(2H)-one

ID: ALA4164171

PubChem CID: 145958551

Max Phase: Preclinical

Molecular Formula: C27H32N2O3S

Molecular Weight: 464.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(OCCCCCCOc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1

Standard InChI:  InChI=1S/C27H32N2O3S/c1-2-21-11-13-23(14-12-21)31-16-5-3-4-6-17-32-24-10-7-9-22(19-24)20-25-26(30)29-15-8-18-33-27(29)28-25/h7,9-14,19-20H,2-6,8,15-18H2,1H3/b25-20-

Standard InChI Key:  SMZKYNIJVSJQHD-QQTULTPQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4164171

   ---

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: 464.63

Molecular Weight (Monoisotopic): 464.2134

AlogP: 5.94

#Rotatable Bonds: 11

Polar Surface Area: 51.13

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.32

CX LogD: 6.32

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -1.01

References

1. Schoeder CT, Kaleta M, Mahardhika AB, Olejarz-Maciej A, Łażewska D, Kieć-Kononowicz K, Müller CE..  (2018)  Structure-activity relationships of imidazothiazinones and analogs as antagonists of the cannabinoid-activated orphan G protein-coupled receptor GPR18.,  155  [PMID:29902723] [10.1016/j.ejmech.2018.05.050]

Source

Source(1):

• Scientific Literature