NA

ID: ALA4866100

PubChem CID: 44233045

Max Phase: Preclinical

Molecular Formula: C28H32O6

Molecular Weight: 464.56

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H32O6/c1-18(21-2-4-25(5-3-21)32-26-8-6-24(7-9-26)30-11-10-29)27-17-31-28(34-33-27)22-13-19-12-20(15-22)16-23(28)14-19/h2-9,19-20,22-23,27,29H,1,10-17H2

Standard InChI Key:  UUPJQSNURRTTJT-UHFFFAOYSA-N

Molfile:  

 
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    6.5661  -10.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1371  -10.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -9.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2837  -10.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2879  -10.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 24  1  0
 24 25  1  0
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 21 28  1  0
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 30 31  1  0
 30 34  1  0
 31 32  1  0
 32 10  1  0
 10 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4866100

   2-[4-[4-(1-Spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]ethanol

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: 464.56

Molecular Weight (Monoisotopic): 464.2199

AlogP: 5.36

#Rotatable Bonds: 7

Polar Surface Area: 66.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: 0.68

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