NA

ID: ALA4866157

PubChem CID: 44232812

Max Phase: Preclinical

Molecular Formula: C32H34O6

Molecular Weight: 514.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(Oc2cccc3c(OCCO)cccc23)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3

Standard InChI:  InChI=1S/C32H34O6/c1-20(31-19-35-32(38-37-31)24-15-21-14-22(17-24)18-25(32)16-21)23-8-10-26(11-9-23)36-30-7-3-4-27-28(30)5-2-6-29(27)34-13-12-33/h2-11,21-22,24-25,31,33H,1,12-19H2

Standard InChI Key:  LLBDUJPCQSJEAX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4866157

   2-[5-[4-(1-Spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)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: 514.62

Molecular Weight (Monoisotopic): 514.2355

AlogP: 6.52

#Rotatable Bonds: 7

Polar Surface Area: 66.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.49

CX LogD: 6.49

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: 0.58

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