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

ID: ALA192157

PubChem CID: 5278480

Max Phase: Preclinical

Molecular Formula: C26H28ClN3O2

Molecular Weight: 449.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(CCCN1CCN(c2ccncc2)C1=O)COc1ccc(-c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C26H28ClN3O2/c1-20(3-2-16-29-17-18-30(26(29)31)24-12-14-28-15-13-24)19-32-25-10-6-22(7-11-25)21-4-8-23(27)9-5-21/h4-15,20H,2-3,16-19H2,1H3

Standard InChI Key:  KVUGCUNKQIFODJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.7917   -3.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7042   -1.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5167   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -3.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4750   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292   -1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667   -3.3542    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
    5.5042   -2.3542    0.0000 C   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
    3.3667   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917   -2.7667    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
    4.7917   -3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  2  1  0
  6  1  2  0
  7  3  1  0
  8 12  1  0
  9  8  1  0
 10 28  2  0
 11 21  1  0
 12 22  2  0
 13  9  2  0
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 15 26  1  0
 16 15  1  0
 17 23  1  0
 18  5  1  0
 19  5  2  0
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 30 31  1  0
 31 29  1  0
 32 30  1  0
  4  7  1  0
 27 10  1  0
  8 11  2  0
 24 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA192157

   1-[5-[4-(4-Chlorophenyl)phenoxy]-4-methyl-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: 449.98

Molecular Weight (Monoisotopic): 449.1870

AlogP: 6.14

#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: 5.08

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -1.04

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