4-(2-(7-(4-(1-(6,7,10-trioxaspiro[4.5]decan-8-yl)vinyl)phenoxy)naphthalen-2-yloxy)ethoxy)-4-oxobutanoic acid

ID: ALA4848312

PubChem CID: 44236222

Max Phase: Preclinical

Molecular Formula: C31H32O9

Molecular Weight: 548.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(Oc2ccc3ccc(OCCOC(=O)CCC(=O)O)cc3c2)cc1)C1COC2(CCCC2)OO1

Standard InChI:  InChI=1S/C31H32O9/c1-21(28-20-37-31(40-39-28)14-2-3-15-31)22-4-8-25(9-5-22)38-27-11-7-23-6-10-26(18-24(23)19-27)35-16-17-36-30(34)13-12-29(32)33/h4-11,18-19,28H,1-3,12-17,20H2,(H,32,33)

Standard InChI Key:  JRZFHTVWROJSKQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4848312

   4-Oxo-4-[2-[7-[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]naphthalen-2-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: 548.59

Molecular Weight (Monoisotopic): 548.2046

AlogP: 6.05

#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: 3.67

CX Basic pKa: ┄

CX LogP: 5.70

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: 0.24

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