ID: ALA5202990

Max Phase: Preclinical

Molecular Formula: C22H26O5

Molecular Weight: 370.45

Representations

Canonical SMILES:  C=C(c1ccc(OCCO)c2ccccc12)C1COC2(CCCCC2)OO1

Standard InChI:  InChI=1S/C22H26O5/c1-16(21-15-25-22(27-26-21)11-5-2-6-12-22)17-9-10-20(24-14-13-23)19-8-4-3-7-18(17)19/h3-4,7-10,21,23H,1-2,5-6,11-15H2

Standard InChI Key:  DJKQMEYVBDTUGF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 370.45

Molecular Weight (Monoisotopic): 370.1780

AlogP: 4.23

#Rotatable Bonds: 5

Polar Surface Area: 57.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.80

Np Likeness Score: 0.56

References

1. Karnatak M, Hassam M, Vanangamudi M, Sharma S, Kumar Yadav D, Singh C, Puri SK, Rawat V, Prakash Verma V..  (2021)  Novel naphthyl based 1,2,4-trioxanes: Synthesis and in vivo efficacy in the Plasmodium yoelii nigeriensis in Swiss mice.,  51  [PMID:34547418] [10.1016/j.bmcl.2021.128372]

Source

Source(1):

• Scientific Literature