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

ID: ALA2314120

PubChem CID: 71545357

Max Phase: Preclinical

Molecular Formula: C19H23NO3

Molecular Weight: 313.40

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H23NO3/c1-2-3-4-8-13-20-19(22)23-16-11-12-18(21)17(14-16)15-9-6-5-7-10-15/h5-7,9-12,14,21H,2-4,8,13H2,1H3,(H,20,22)/i19-1

Standard InChI Key:  IWSJDQYGDCULBY-AWDFDDCISA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    9.2443  -11.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432  -12.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9580  -12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6744  -12.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6715  -11.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9561  -10.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814  -10.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977  -11.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8101  -10.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8074  -10.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0864   -9.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3770  -10.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3895  -12.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297  -10.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295  -10.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -9.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2439   -9.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -8.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5291   -8.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5289   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2431   -6.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9574   -6.0039    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 22  1  0
 22 23  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: 313.40

Molecular Weight (Monoisotopic): 313.1678

AlogP: 4.73

#Rotatable Bonds: 7

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: 5.03

CX LogD: 5.02

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -0.07

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