4-{3-[(2-Ethoxy-1,3-benzoxazol-6-yl)oxy]propoxy}benzonitrile

ID: ALA3309500

Chembl Id: CHEMBL3309500

PubChem CID: 118705894

Max Phase: Preclinical

Molecular Formula: C19H18N2O4

Molecular Weight: 338.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1nc2ccc(OCCCOc3ccc(C#N)cc3)cc2o1

Standard InChI:  InChI=1S/C19H18N2O4/c1-2-22-19-21-17-9-8-16(12-18(17)25-19)24-11-3-10-23-15-6-4-14(13-20)5-7-15/h4-9,12H,2-3,10-11H2,1H3

Standard InChI Key:  BMWJIZPTVLAOCL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3309500

   ---

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

Calculated Properties

Molecular Weight: 338.36

Molecular Weight (Monoisotopic): 338.1267

AlogP: 3.95

#Rotatable Bonds: 8

Polar Surface Area: 77.51

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: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -1.09

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