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

ID: ALA195750

PubChem CID: 5278477

Max Phase: Preclinical

Molecular Formula: C32H32ClN3O2

Molecular Weight: 526.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1N(CCC(CCOc2ccc(-c3ccc(Cl)cc3)cc2)Cc2ccccc2)CCN1c1ccncc1

Standard InChI:  InChI=1S/C32H32ClN3O2/c33-29-10-6-27(7-11-29)28-8-12-31(13-9-28)38-23-17-26(24-25-4-2-1-3-5-25)16-20-35-21-22-36(32(35)37)30-14-18-34-19-15-30/h1-15,18-19,26H,16-17,20-24H2

Standard InChI Key:  UIXNOFHRGPKLPI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA195750

   1-[3-Benzyl-5-[4-(4-chlorophenyl)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: 526.08

Molecular Weight (Monoisotopic): 525.2183

AlogP: 7.36

#Rotatable Bonds: 11

Polar Surface Area: 45.67

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.48

CX LogP: 6.58

CX LogD: 6.58

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -0.76

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