1-(2'-methoxybiphenyl-3-yl)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-one

ID: ALA5082445

PubChem CID: 166628204

Max Phase: Preclinical

Molecular Formula: C25H27N5O2

Molecular Weight: 429.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1cccc(N2CC(N3CCN(c4ncccn4)CC3)CC2=O)c1

Standard InChI:  InChI=1S/C25H27N5O2/c1-32-23-9-3-2-8-22(23)19-6-4-7-20(16-19)30-18-21(17-24(30)31)28-12-14-29(15-13-28)25-26-10-5-11-27-25/h2-11,16,21H,12-15,17-18H2,1H3

Standard InChI Key:  VUGINUMDTUDZIM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.9251  -19.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3428  -19.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7936  -18.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3381  -17.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9268  -16.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282  -17.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5186  -16.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4836  -18.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7743  -17.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6253  -17.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9153  -18.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7272  -18.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2084  -18.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8719  -17.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0610  -17.3370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6349  -20.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9254  -20.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9249  -21.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6330  -22.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432  -21.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3402  -20.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0469  -20.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7556  -20.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
  9 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
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 23 24  2  0
 24 19  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  3 25  1  0
 30 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5082445

   ---

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: 429.52

Molecular Weight (Monoisotopic): 429.2165

AlogP: 3.08

#Rotatable Bonds: 5

Polar Surface Area: 61.80

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.63

CX LogP: 3.07

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -1.30

References

1. He Y, Schild M, Grether U, Benz J, Leibrock L, Heer D, Topp A, Collin L, Kuhn B, Wittwer M, Keller C, Gobbi LC, Schibli R, Mu L..  (2022)  Development of High Brain-Penetrant and Reversible Monoacylglycerol Lipase PET Tracers for Neuroimaging.,  65  (3.0): [PMID:35089028] [10.1021/acs.jmedchem.1c01706]

Source

Source(1):

• Scientific Literature