5-{2-[3-(1,3-Benzodioxol-5-yloxy)propoxy]ethyl}-3-methyl-1,2-isoxazole

ID: ALA3309497

Chembl Id: CHEMBL3309497

PubChem CID: 118705891

Max Phase: Preclinical

Molecular Formula: C16H19NO5

Molecular Weight: 305.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(CCOCCCOc2ccc3c(c2)OCO3)on1

Standard InChI:  InChI=1S/C16H19NO5/c1-12-9-14(22-17-12)5-8-18-6-2-7-19-13-3-4-15-16(10-13)21-11-20-15/h3-4,9-10H,2,5-8,11H2,1H3

Standard InChI Key:  MTUMJIHIAUAAHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3309497

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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: 305.33

Molecular Weight (Monoisotopic): 305.1263

AlogP: 2.74

#Rotatable Bonds: 8

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: 1.49

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -0.97

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