1-(4-{3-[2-(3-Methyl-1,2-isoxazol-5-yl)ethoxy]propoxy}phe-nyl)ethanone

ID: ALA3309498

Chembl Id: CHEMBL3309498

PubChem CID: 118705892

Max Phase: Preclinical

Molecular Formula: C17H21NO4

Molecular Weight: 303.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(OCCCOCCc2cc(C)no2)cc1

Standard InChI:  InChI=1S/C17H21NO4/c1-13-12-17(22-18-13)8-11-20-9-3-10-21-16-6-4-15(5-7-16)14(2)19/h4-7,12H,3,8-11H2,1-2H3

Standard InChI Key:  ATQHVRLOKMOMBS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3309498

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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: 303.36

Molecular Weight (Monoisotopic): 303.1471

AlogP: 3.21

#Rotatable Bonds: 9

Polar Surface Area: 61.56

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: 1.49

CX LogP: 1.59

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.53

Np Likeness Score: -1.22

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