2-(4-(4-(1-(6,7,10-trioxaspiro[4.5]decan-8-yl)vinyl)phenoxy)phenoxy)ethanol

ID: ALA4869812

PubChem CID: 44232572

Max Phase: Preclinical

Molecular Formula: C23H26O6

Molecular Weight: 398.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(Oc2ccc(OCCO)cc2)cc1)C1COC2(CCCC2)OO1

Standard InChI:  InChI=1S/C23H26O6/c1-17(22-16-26-23(29-28-22)12-2-3-13-23)18-4-6-20(7-5-18)27-21-10-8-19(9-11-21)25-15-14-24/h4-11,22,24H,1-3,12-16H2

Standard InChI Key:  UZZMTBDCQUBDKQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   38.7528   -1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8448   -1.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   37.3863   -2.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.7961   -2.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.4475   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1493   -2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7278   -2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4342   -1.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0277   -3.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3170   -2.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6123   -3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9016   -2.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4869812

   2-[4-[4-[1-(6,7,10-Trioxaspiro[4.5]decan-8-yl)ethenyl]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: 398.46

Molecular Weight (Monoisotopic): 398.1729

AlogP: 4.48

#Rotatable Bonds: 7

Polar Surface Area: 66.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: 0.45

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