ID: ALA3309501

Max Phase: Preclinical

Molecular Formula: C19H19NO6

Molecular Weight: 357.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1nc2ccc(OCCCOc3ccc4c(c3)OCO4)cc2o1

Standard InChI:  InChI=1S/C19H19NO6/c1-2-21-19-20-15-6-4-13(10-17(15)26-19)22-8-3-9-23-14-5-7-16-18(11-14)25-12-24-16/h4-7,10-11H,2-3,8-9,12H2,1H3

Standard InChI Key:  PHAUNPZZPOUTIW-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: 357.36

Molecular Weight (Monoisotopic): 357.1212

AlogP: 3.80

#Rotatable Bonds: 8

Polar Surface Area: 72.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -0.51

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