5-{5-[4-(4,5-Dihydro-oxazol-2-yl)-2-methyl-phenoxy]-pentyl}-3-methyl-isoxazole

ID: ALA338165

Chembl Id: CHEMBL338165

Cas Number: 105639-02-9

PubChem CID: 5271219

Max Phase: Preclinical

Molecular Formula: C19H24N2O3

Molecular Weight: 328.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2C)on1

Standard InChI:  InChI=1S/C19H24N2O3/c1-14-12-16(19-20-9-11-23-19)7-8-18(14)22-10-5-3-4-6-17-13-15(2)21-24-17/h7-8,12-13H,3-6,9-11H2,1-2H3

Standard InChI Key:  GWYPYISUFIHJJP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA338165

   Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-methylphenoxy)pentyl)-3-methyl-

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: 328.41

Molecular Weight (Monoisotopic): 328.1787

AlogP: 3.86

#Rotatable Bonds: 8

Polar Surface Area: 56.85

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: 4.12

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -0.88

References

1. Diana GD, Oglesby RC, Akullian V, Carabateas PM, Cutcliffe D, Mallamo JP, Otto MJ, McKinlay MA, Maliski EG, Michalec SJ..  (1987)  Structure-activity studies of 5-[[4-(4,5-dihydro-2-oxazolyl) phenoxy]alkyl]-3-methylisoxazoles: inhibitors of picornavirus uncoating.,  30  (2): [PMID:3027340] [10.1021/jm00385a021]

Source

Source(1):

• Scientific Literature