1-{3-Methyl-5-[4-(5-trifluoromethyl-[1,2,4]oxadiazol-3-yl)-phenoxy]-pentyl}-3-pyridin-4-yl-imidazolidin-2-one

ID: ALA194340

PubChem CID: 5278487

Max Phase: Preclinical

Molecular Formula: C23H24F3N5O3

Molecular Weight: 475.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(CCOc1ccc(-c2noc(C(F)(F)F)n2)cc1)CCN1CCN(c2ccncc2)C1=O

Standard InChI:  InChI=1S/C23H24F3N5O3/c1-16(8-12-30-13-14-31(22(30)32)18-6-10-27-11-7-18)9-15-33-19-4-2-17(3-5-19)20-28-21(34-29-20)23(24,25)26/h2-7,10-11,16H,8-9,12-15H2,1H3

Standard InChI Key:  QWQAMULOAWDCJZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA194340

   1-[3-Methyl-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pentyl]-3-(4-pyridyl)imidazolidin-2-one

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: 475.47

Molecular Weight (Monoisotopic): 475.1831

AlogP: 4.89

#Rotatable Bonds: 9

Polar Surface Area: 84.59

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.48

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.41

References

1. Chang CS, Lin YT, Shih SR, Lee CC, Lee YC, Tai CL, Tseng SN, Chern JH..  (2005)  Design, synthesis, and antipicornavirus activity of 1-[5-(4-arylphenoxy)alkyl]-3-pyridin-4-ylimidazolidin-2-one derivatives.,  48  (10): [PMID:15887961] [10.1021/jm050033v]

Source

Source(1):

• Scientific Literature