ID: ALA5208794

Max Phase: Preclinical

Molecular Formula: C19H22O5

Molecular Weight: 330.38

Representations

Canonical SMILES:  C=C(c1ccc(OCCO)c2ccccc12)C1COC(C)(C)OO1

Standard InChI:  InChI=1S/C19H22O5/c1-13(18-12-22-19(2,3)24-23-18)14-8-9-17(21-11-10-20)16-7-5-4-6-15(14)16/h4-9,18,20H,1,10-12H2,2-3H3

Standard InChI Key:  VOIMTCGREZBHFW-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: 330.38

Molecular Weight (Monoisotopic): 330.1467

AlogP: 3.31

#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: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: 0.71

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