[11C-carbonyl]-6-Hydroxy-[1,1'-biphenyl]-3-yl Cyclobutylcarbamate

ID: ALA2314119

PubChem CID: 71545356

Max Phase: Preclinical

Molecular Formula: C17H17NO3

Molecular Weight: 283.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[11C](NC1CCC1)Oc1ccc(O)c(-c2ccccc2)c1

Standard InChI:  InChI=1S/C17H17NO3/c19-16-10-9-14(21-17(20)18-13-7-4-8-13)11-15(16)12-5-2-1-3-6-12/h1-3,5-6,9-11,13,19H,4,7-8H2,(H,18,20)/i17-1

Standard InChI Key:  CRQGBXXLOQVZDU-SJPDSGJFSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.3402  -10.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391  -11.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538  -12.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703  -11.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675  -10.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520  -10.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773  -10.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935  -10.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060  -10.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033   -9.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   -9.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728   -9.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853  -12.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256  -10.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   -9.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -9.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -9.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107   -8.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -7.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -7.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -7.7492    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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
  4 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
M  ISO  1  15  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: 283.33

Molecular Weight (Monoisotopic): 283.1208

AlogP: 3.70

#Rotatable Bonds: 3

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.14

CX Basic pKa: ┄

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.90

Np Likeness Score: -0.26

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