2-(5-(4-(1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)vinyl)phenoxy)naphthalen-1-yloxy)ethanol

ID: ALA4871717

PubChem CID: 44233047

Max Phase: Preclinical

Molecular Formula: C28H30O6

Molecular Weight: 462.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(Oc2cccc3c(OCCO)cccc23)cc1)C1COC2(CCCCC2)OO1

Standard InChI:  InChI=1S/C28H30O6/c1-20(27-19-31-28(34-33-27)15-3-2-4-16-28)21-11-13-22(14-12-21)32-26-10-6-7-23-24(26)8-5-9-25(23)30-18-17-29/h5-14,27,29H,1-4,15-19H2

Standard InChI Key:  CQTKNLOVNBTKJG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4871717

   2-[5-[4-[1-(1,2,5-Trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]naphthalen-1-yl]oxyethanol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 462.54

Molecular Weight (Monoisotopic): 462.2042

AlogP: 6.02

#Rotatable Bonds: 7

Polar Surface Area: 66.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: 0.35

References

1. Shukla M, Hassam M, Kumar Yadav D, Sharma S, Singh C, Puri SK, Shrivastava R, Prakash Verma V..  (2021)  Synthesis of novel 1,2,4-trioxanes and antimalarial evaluation against multidrug-resistant Plasmodium yoelii nigeriensis.,  49  [PMID:34365007] [10.1016/j.bmcl.2021.128305]

Source

Source(1):

• Scientific Literature