1-[5-(4'-Chloro-biphenyl-4-yloxy)-2,2-dimethyl-pentyl]-3-pyridin-4-yl-imidazolidin-2-one

ID: ALA191744

PubChem CID: 5278482

Max Phase: Preclinical

Molecular Formula: C27H30ClN3O2

Molecular Weight: 464.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(CCCOc1ccc(-c2ccc(Cl)cc2)cc1)CN1CCN(c2ccncc2)C1=O

Standard InChI:  InChI=1S/C27H30ClN3O2/c1-27(2,20-30-17-18-31(26(30)32)24-12-15-29-16-13-24)14-3-19-33-25-10-6-22(7-11-25)21-4-8-23(28)9-5-21/h4-13,15-16H,3,14,17-20H2,1-2H3

Standard InChI Key:  ZGTOACJRPNUINM-UHFFFAOYSA-N

Molfile:  

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    1.9417   -2.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4292   -2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9917   -2.6042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -2.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7917   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA191744

   1-[5-[4-(4-Chlorophenyl)phenoxy]-2,2-dimethyl-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: 464.01

Molecular Weight (Monoisotopic): 463.2027

AlogP: 6.53

#Rotatable Bonds: 9

Polar Surface Area: 45.67

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.48

CX LogP: 5.46

CX LogD: 5.46

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -1.12

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