NA

ID: ALA4866656

PubChem CID: 44233044

Max Phase: Preclinical

Molecular Formula: C32H36O9

Molecular Weight: 564.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(Oc2ccc(OCCOC(=O)CCC(=O)O)cc2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3

Standard InChI:  InChI=1S/C32H36O9/c1-20(29-19-38-32(41-40-29)24-15-21-14-22(17-24)18-25(32)16-21)23-2-4-27(5-3-23)39-28-8-6-26(7-9-28)36-12-13-37-31(35)11-10-30(33)34/h2-9,21-22,24-25,29H,1,10-19H2,(H,33,34)

Standard InChI Key:  RCMBVIVGHOLJLS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4866656

   4-Oxo-4-[2-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]ethoxy]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: 564.63

Molecular Weight (Monoisotopic): 564.2359

AlogP: 5.78

#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: 3.69

CX Basic pKa: ┄

CX LogP: 5.76

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: 0.47

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