1-{5-(4,5-Dihydro-oxazol-2-yl)-2-[5-(3-methyl-isoxazol-5-yl)-pentyloxy]-phenyl}-ethanone

ID: ALA340129

Chembl Id: CHEMBL340129

Cas Number: 105639-12-1

PubChem CID: 5271232

Max Phase: Preclinical

Molecular Formula: C20H24N2O4

Molecular Weight: 356.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1cc(C2=NCCO2)ccc1OCCCCCc1cc(C)no1

Standard InChI:  InChI=1S/C20H24N2O4/c1-14-12-17(26-22-14)6-4-3-5-10-24-19-8-7-16(13-18(19)15(2)23)20-21-9-11-25-20/h7-8,12-13H,3-6,9-11H2,1-2H3

Standard InChI Key:  BWQIFGACAIDXBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA340129

   Ethanone, 1-(5-(4,5-dihydro-2-oxazolyl)-2-((5-(3-methyl-5-isoxazolyl)pentyl)oxy)phenyl)-

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: 356.42

Molecular Weight (Monoisotopic): 356.1736

AlogP: 3.75

#Rotatable Bonds: 9

Polar Surface Area: 73.92

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: 3.71

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -0.77

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