ID: ALA5207472

Max Phase: Preclinical

Molecular Formula: C21H26O5

Molecular Weight: 358.43

Representations

Canonical SMILES:  C=C(c1ccc(OC(C)(C)CO)c2ccccc12)C1COC(C)(C)OO1

Standard InChI:  InChI=1S/C21H26O5/c1-14(19-12-23-21(4,5)26-25-19)15-10-11-18(24-20(2,3)13-22)17-9-7-6-8-16(15)17/h6-11,19,22H,1,12-13H2,2-5H3

Standard InChI Key:  MDTIOMROVVYNEZ-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: 358.43

Molecular Weight (Monoisotopic): 358.1780

AlogP: 4.09

#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: 3.82

CX LogD: 3.82

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: 0.73

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