NA

ID: ALA4860217

PubChem CID: 44232813

Max Phase: Preclinical

Molecular Formula: C36H38O9

Molecular Weight: 614.69

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C36H38O9/c1-22(33-21-42-36(45-44-33)26-17-23-16-24(19-26)20-27(36)18-23)25-8-10-28(11-9-25)43-32-7-3-4-29-30(32)5-2-6-31(29)40-14-15-41-35(39)13-12-34(37)38/h2-11,23-24,26-27,33H,1,12-21H2,(H,37,38)

Standard InChI Key:  CVJRJHGSLDIANW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4860217

   4-Oxo-4-[2-[5-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]naphthalen-1-yl]oxyethoxy]butanoic acid

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: 614.69

Molecular Weight (Monoisotopic): 614.2516

AlogP: 6.93

#Rotatable Bonds: 11

Polar Surface Area: 109.75

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.88

CX Basic pKa: ┄

CX LogP: 6.75

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.14

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