ID: ALA3309505

Max Phase: Preclinical

Molecular Formula: C19H20O5

Molecular Weight: 328.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1ccc(OCCCOCc2ccc3c(c2)OCO3)cc1

Standard InChI:  InChI=1S/C19H20O5/c1-14(20)16-4-6-17(7-5-16)22-10-2-9-21-12-15-3-8-18-19(11-15)24-13-23-18/h3-8,11H,2,9-10,12-13H2,1H3

Standard InChI Key:  UQQCOUHBHJYQAG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 328.36

Molecular Weight (Monoisotopic): 328.1311

AlogP: 3.60

#Rotatable Bonds: 8

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -0.53

References

1. Bernard AM, Cabiddu MG, De Montis S, Mura R, Pompei R..  (2014)  Synthesis of new compounds with promising antiviral properties against group A and B Human Rhinoviruses.,  22  (15): [PMID:24973816] [10.1016/j.bmc.2014.05.066]

Source

Source(1):

• Scientific Literature