2-(7-(4-(1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)vinyl)phenoxy)naphthalen-2-yloxy)ethanol

ID: ALA4859247

PubChem CID: 44235989

Max Phase: Preclinical

Molecular Formula: C28H30O6

Molecular Weight: 462.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(Oc2ccc3ccc(OCCO)cc3c2)cc1)C1COC2(CCCCC2)OO1

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

Standard InChI Key:  VBMLFXIOLNDZQS-UHFFFAOYSA-N

Molfile:  

 
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    9.1365   -8.4727    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:

   

   ALA4859247

   2-[7-[4-[1-(1,2,5-Trioxaspiro[5.5]undecan-3-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: 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: 0.39

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