4-(2-(5-(4-(1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)vinyl)phenoxy)naphthalen-1-yloxy)ethoxy)-4-oxobutanoic acid

ID: ALA4875636

PubChem CID: 44232574

Max Phase: Preclinical

Molecular Formula: C32H34O9

Molecular Weight: 562.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(Oc2cccc3c(OCCOC(=O)CCC(=O)O)cccc23)cc1)C1COC2(CCCCC2)OO1

Standard InChI:  InChI=1S/C32H34O9/c1-22(29-21-38-32(41-40-29)17-3-2-4-18-32)23-11-13-24(14-12-23)39-28-10-6-7-25-26(28)8-5-9-27(25)36-19-20-37-31(35)16-15-30(33)34/h5-14,29H,1-4,15-21H2,(H,33,34)

Standard InChI Key:  FYEVBBYNEHHDTD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875636

   4-Oxo-4-[2-[5-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]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: 562.62

Molecular Weight (Monoisotopic): 562.2203

AlogP: 6.44

#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: 6.15

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: 0.20

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