2-{[4-(1-{spiro[adamantane-2,2'-[1,3,4]trioxan]-5'-yl}ethenyl)naphthalen-1-yl]oxy}ethan-1-ol

ID: ALA5195209

PubChem CID: 168288012

Max Phase: Preclinical

Molecular Formula: C26H30O5

Molecular Weight: 422.52

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(OCCO)c2ccccc12)C1COC2(OO1)C1CC3CC(C1)CC2C3

Standard InChI:  InChI=1S/C26H30O5/c1-16(21-6-7-24(28-9-8-27)23-5-3-2-4-22(21)23)25-15-29-26(31-30-25)19-11-17-10-18(13-19)14-20(26)12-17/h2-7,17-20,25,27H,1,8-15H2

Standard InChI Key:  IHKUHLIPTAEBEF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5195209

   ---

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: 422.52

Molecular Weight (Monoisotopic): 422.2093

AlogP: 4.72

#Rotatable Bonds: 5

Polar Surface Area: 57.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: 0.82

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