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

ID: ALA2314121

PubChem CID: 136240990

Max Phase: Preclinical

Molecular Formula: C16H20N2O4

Molecular Weight: 304.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[11C](NC1CCCCC1)Oc1ccc(O)c(C2=NCCO2)c1

Standard InChI:  InChI=1S/C16H20N2O4/c19-14-7-6-12(10-13(14)15-17-8-9-21-15)22-16(20)18-11-4-2-1-3-5-11/h6-7,10-11,19H,1-5,8-9H2,(H,18,20)/i16-1

Standard InChI Key:  LSSASESMHVDTHV-GKTGUEEDSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   16.8566  -11.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8554  -12.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5701  -12.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2863  -12.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2835  -11.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5683  -10.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454  -10.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0012  -12.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1422  -10.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1420   -9.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4277   -9.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8562   -9.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4275   -8.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1445   -8.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1462   -7.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4336   -7.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7176   -7.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7142   -8.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7267  -10.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2059  -10.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7194   -9.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9396   -9.8895    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
  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
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  7  2  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: 304.35

Molecular Weight (Monoisotopic): 304.1423

AlogP: 2.59

#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: 3.45

CX LogD: 3.45

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.90

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