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

ID: ALA5186484

PubChem CID: 168279252

Max Phase: Preclinical

Molecular Formula: C24H30O5

Molecular Weight: 398.50

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(OC(C)(C)CO)c2ccccc12)C1COC2(CCCCC2)OO1

Standard InChI:  InChI=1S/C24H30O5/c1-17(22-15-26-24(29-28-22)13-7-4-8-14-24)18-11-12-21(27-23(2,3)16-25)20-10-6-5-9-19(18)20/h5-6,9-12,22,25H,1,4,7-8,13-16H2,2-3H3

Standard InChI Key:  YSUIQYRQGURCSC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5186484

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 398.50

Molecular Weight (Monoisotopic): 398.2093

AlogP: 5.01

#Rotatable Bonds: 5

Polar Surface Area: 57.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.72

Np Likeness Score: 0.58

References

1. Karnatak M, Hassam M, Vanangamudi M, Sharma S, Kumar Yadav D, Singh C, Puri SK, Rawat V, Prakash Verma V..  (2021)  Novel naphthyl based 1,2,4-trioxanes: Synthesis and in vivo efficacy in the Plasmodium yoelii nigeriensis in Swiss mice.,  51  [PMID:34547418] [10.1016/j.bmcl.2021.128372]

Source

Source(1):

• Scientific Literature