2-(7-(4-(1-(6,7,10-trioxaspiro[4.5]decan-8-yl)vinyl)phenoxy)naphthalen-2-yloxy)ethanol

ID: ALA4875685

PubChem CID: 44224267

Max Phase: Preclinical

Molecular Formula: C27H28O6

Molecular Weight: 448.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(Oc2ccc3ccc(OCCO)cc3c2)cc1)C1COC2(CCCC2)OO1

Standard InChI:  InChI=1S/C27H28O6/c1-19(26-18-30-27(33-32-26)12-2-3-13-27)20-4-8-23(9-5-20)31-25-11-7-21-6-10-24(29-15-14-28)16-22(21)17-25/h4-11,16-17,26,28H,1-3,12-15,18H2

Standard InChI Key:  WREBNWVCHKDMAF-UHFFFAOYSA-N

Molfile:  

 
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    9.4337   -2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4397   -3.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4875685

   2-[7-[4-[1-(6,7,10-Trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]naphthalen-2-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: 448.52

Molecular Weight (Monoisotopic): 448.1886

AlogP: 5.63

#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: 5.44

CX LogD: 5.44

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: 0.41

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