4-(2-phenoxy-2-phenylethoxy)-1-m-tolylpyridin-2(1H)-one

ID: ALA4540170

PubChem CID: 155549777

Max Phase: Preclinical

Molecular Formula: C26H23NO3

Molecular Weight: 397.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-n2ccc(OCC(Oc3ccccc3)c3ccccc3)cc2=O)c1

Standard InChI:  InChI=1S/C26H23NO3/c1-20-9-8-12-22(17-20)27-16-15-24(18-26(27)28)29-19-25(21-10-4-2-5-11-21)30-23-13-6-3-7-14-23/h2-18,25H,19H2,1H3

Standard InChI Key:  LNKBYGIBGUXVRV-UHFFFAOYSA-N

Molfile:  

 
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   11.4015  -10.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8163  -10.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0575  -10.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5286  -12.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8233  -12.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4540170

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 397.47

Molecular Weight (Monoisotopic): 397.1678

AlogP: 5.35

#Rotatable Bonds: 7

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -0.82

References

1. Yamada Y, Yohn SE, Gilliland K, Loch MT, Schulte ML, Rodriguez AL, Blobaum AL, Niswender CM, Conn PJ, Lindsley CW..  (2019)  Further exploration of an N-aryl phenoxyethoxy pyridinone-based series of mGlu₃ NAMs: Challenging SAR, enantiospecific activity and in vivo efficacy.,  29  (18): [PMID:31358468] [10.1016/j.bmcl.2019.07.030]

Source

Source(1):

• Scientific Literature