(S)-(+)-1-(1-[11C]methyl-1H-pyrrol-2-yl)-2-phenyl-2-(1-pyrrolidinyl)ethanone

ID: ALA404980

PubChem CID: 24824443

Max Phase: Preclinical

Molecular Formula: C17H20N2O

Molecular Weight: 268.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [11CH3]n1cccc1C(=O)[C@H](c1ccccc1)N1CCCC1

Standard InChI:  InChI=1S/C17H20N2O/c1-18-11-7-10-15(18)17(20)16(19-12-5-6-13-19)14-8-3-2-4-9-14/h2-4,7-11,16H,5-6,12-13H2,1H3/t16-/m0/s1/i1-1

Standard InChI Key:  CEUDXLQWFMCTJL-FLPNQHGGSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  1  0  0  0  0  0999 V2000
    5.4687    0.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232    0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408    1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318    1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332   -0.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6521    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3651    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    1.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    1.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0751    2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924    1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3580   -0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0701   -1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7871   -0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7874    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0747    0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941   -0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  6  7  2  0
  9 15  2  0
  2  3  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
  3  4  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19  9  1  0
  4  5  2  0
  1 20  1  0
  8 10  1  1
 10 11  1  0
  5  1  1  0
M  ISO  1  20  11
M  END

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: 268.36

Molecular Weight (Monoisotopic): 268.1576

AlogP: 3.04

#Rotatable Bonds: 4

Polar Surface Area: 25.24

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.68

CX LogP: 2.99

CX LogD: 2.53

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -1.26

References

1. Jensen SB, Di Santo R, Olsen AK, Pedersen K, Costi R, Cirilli R, Cumming P..  (2008)  Synthesis and cerebral uptake of 1-(1-[(11)C]methyl-1H-pyrrol-2-yl)-2-phenyl-2-(1-pyrrolidinyl)ethanone, a novel tracer for positron emission tomography studies of monoamine oxidase type A.,  51  (6): [PMID:18307289] [10.1021/jm701378e]

Source

Source(1):

• Scientific Literature