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

ID: ALA4174825

PubChem CID: 145951064

Max Phase: Preclinical

Molecular Formula: C26H30N2O3S

Molecular Weight: 450.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCCCCCCOc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1

Standard InChI:  InChI=1S/C26H30N2O3S/c1-20-10-12-22(13-11-20)30-15-4-2-3-5-16-31-23-9-6-8-21(18-23)19-24-25(29)28-14-7-17-32-26(28)27-24/h6,8-13,18-19H,2-5,7,14-17H2,1H3/b24-19-

Standard InChI Key:  FXURBPTVRHGYKQ-CLCOLTQESA-N

Molfile:  

     RDKit          2D

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   13.6746  -22.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3184  -21.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4174825

   ---

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: 450.60

Molecular Weight (Monoisotopic): 450.1977

AlogP: 5.69

#Rotatable Bonds: 10

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: 5.87

CX LogD: 5.87

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.03

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