(R)-1-(4'-fluorobiphenyl-4-yl)-4-(4-(furan-2-carbonyl)piperazin-1-yl)pyrrolidin-2-one

ID: ALA5089326

PubChem CID: 162624754

Max Phase: Preclinical

Molecular Formula: C25H24FN3O3

Molecular Weight: 433.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccco1)N1CCN([C@@H]2CC(=O)N(c3ccc(-c4ccc(F)cc4)cc3)C2)CC1

Standard InChI:  InChI=1S/C25H24FN3O3/c26-20-7-3-18(4-8-20)19-5-9-21(10-6-19)29-17-22(16-24(29)30)27-11-13-28(14-12-27)25(31)23-2-1-15-32-23/h1-10,15,22H,11-14,16-17H2/t22-/m1/s1

Standard InChI Key:  HVVLTSHAUJYILM-JOCHJYFZSA-N

Molfile:  

 
     RDKit          2D

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   34.2741   -4.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.1425   -4.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6870   -3.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2757   -2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.8675   -2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   41.4163   -3.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2294   -3.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.4819   -2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8208   -1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1597   -2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5679   -5.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8603   -4.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1527   -5.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1516   -6.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.5686   -6.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4441   -6.5827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  9 13  1  1
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 29 30  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5089326

   ---

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: 433.48

Molecular Weight (Monoisotopic): 433.1802

AlogP: 3.65

#Rotatable Bonds: 4

Polar Surface Area: 57.00

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.61

CX LogP: 2.87

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.63

Np Likeness Score: -1.51

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