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

ID: ALA4171382

PubChem CID: 145949413

Max Phase: Preclinical

Molecular Formula: C28H34N2O3S

Molecular Weight: 478.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(OCCCCCCOc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1

Standard InChI:  InChI=1S/C28H34N2O3S/c1-21(2)23-11-13-24(14-12-23)32-16-5-3-4-6-17-33-25-10-7-9-22(19-25)20-26-27(31)30-15-8-18-34-28(30)29-26/h7,9-14,19-21H,3-6,8,15-18H2,1-2H3/b26-20-

Standard InChI Key:  CJLHKNXUDNKURG-QOMWVZHYSA-N

Molfile:  

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 32 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4171382

   ---

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: 478.66

Molecular Weight (Monoisotopic): 478.2290

AlogP: 6.50

#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: 6.60

CX LogD: 6.60

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: -0.94

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