[11C-carbonyl]-3-(4,5-Dihydrooxazol-2-yl)phenyl Cyclopentylcarbamate

ID: ALA2314122

PubChem CID: 136259944

Max Phase: Preclinical

Molecular Formula: C15H18N2O4

Molecular Weight: 290.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[11C](NC1CCCC1)Oc1ccc(O)c(C2=NCCO2)c1

Standard InChI:  InChI=1S/C15H18N2O4/c18-13-6-5-11(9-12(13)14-16-7-8-20-14)21-15(19)17-10-3-1-2-4-10/h5-6,9-10,18H,1-4,7-8H2,(H,17,19)/i15-1

Standard InChI Key:  YIBCWGNRETWJKZ-HUYCHCPVSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.8903  -16.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890  -17.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039  -18.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203  -17.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176  -16.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021  -16.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796  -16.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355  -18.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757  -16.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755  -15.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609  -15.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899  -15.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607  -14.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611  -16.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2405  -15.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539  -15.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738  -15.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294  -13.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742  -13.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492  -13.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946  -13.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  7  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 13  1  0
M  ISO  1  10  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: 290.32

Molecular Weight (Monoisotopic): 290.1267

AlogP: 2.20

#Rotatable Bonds: 3

Polar Surface Area: 80.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.30

CX Basic pKa: 2.95

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: -0.30

References

1. Wilson AA, Hicks JW, Sadovski O, Parkes J, Tong J, Houle S, Fowler CJ, Vasdev N..  (2013)  Radiosynthesis and evaluation of [¹¹C-carbonyl]-labeled carbamates as fatty acid amide hydrolase radiotracers for positron emission tomography.,  56  (1): [PMID:23214511] [10.1021/jm301492y]

Source

Source(1):

• Scientific Literature