ID: ALA3309499

Max Phase: Preclinical

Molecular Formula: C14H15NO5

Molecular Weight: 277.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(OCCCOc2ccc3c(c2)OCO3)on1

Standard InChI:  InChI=1S/C14H15NO5/c1-10-7-14(20-15-10)17-6-2-5-16-11-3-4-12-13(8-11)19-9-18-12/h3-4,7-8H,2,5-6,9H2,1H3

Standard InChI Key:  DEGRIXXVYUFQSY-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: 277.28

Molecular Weight (Monoisotopic): 277.0950

AlogP: 2.56

#Rotatable Bonds: 6

Polar Surface Area: 62.95

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: 1.01

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -0.64

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