ID: ALA3309502

Max Phase: Preclinical

Molecular Formula: C20H21NO5

Molecular Weight: 355.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1nc2ccc(OCCCOc3ccc(C(C)=O)cc3)cc2o1

Standard InChI:  InChI=1S/C20H21NO5/c1-3-23-20-21-18-10-9-17(13-19(18)26-20)25-12-4-11-24-16-7-5-15(6-8-16)14(2)22/h5-10,13H,3-4,11-12H2,1-2H3

Standard InChI Key:  LXGBAXYEVATOMU-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: 355.39

Molecular Weight (Monoisotopic): 355.1420

AlogP: 4.28

#Rotatable Bonds: 9

Polar Surface Area: 70.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: -0.76

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