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

ID: ALA126518

Chembl Id: CHEMBL126518

Cas Number: 98033-66-0

PubChem CID: 5271230

Max Phase: Preclinical

Molecular Formula: C19H24N2O4

Molecular Weight: 344.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C2=NCCO2)ccc1OCCCCCc1cc(C)no1

Standard InChI:  InChI=1S/C19H24N2O4/c1-14-12-16(25-21-14)6-4-3-5-10-23-17-8-7-15(13-18(17)22-2)19-20-9-11-24-19/h7-8,12-13H,3-6,9-11H2,1-2H3

Standard InChI Key:  LHTJIZZSEWUYJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA126518

   Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-methoxyphenoxy)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: 344.41

Molecular Weight (Monoisotopic): 344.1736

AlogP: 3.56

#Rotatable Bonds: 9

Polar Surface Area: 66.08

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: 3.75

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -0.69

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