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

ID: ALA2314123

PubChem CID: 136240959

Max Phase: Preclinical

Molecular Formula: C16H22N2O4

Molecular Weight: 306.36

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H22N2O4/c1-2-3-4-5-8-18-16(20)22-12-6-7-14(19)13(11-12)15-17-9-10-21-15/h6-7,11,19H,2-5,8-10H2,1H3,(H,18,20)/i16-1

Standard InChI Key:  XKJZXQHXTCVWGW-GKTGUEEDSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.2443  -18.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2431  -18.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580  -19.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744  -18.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6715  -18.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562  -17.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3895  -19.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298  -17.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296  -16.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150  -16.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439  -16.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148  -15.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5292  -15.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290  -14.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2433  -13.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2431  -13.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575  -12.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3385  -17.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1253  -17.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6044  -17.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1138  -16.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3315  -16.7627    0.0000 N   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
  4  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
  5 18  1  0
M  ISO  1   9  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: 306.36

Molecular Weight (Monoisotopic): 306.1580

AlogP: 2.84

#Rotatable Bonds: 7

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: 2.92

CX LogP: 3.87

CX LogD: 3.86

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -0.08

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