ID: ALA2314116

Max Phase: Preclinical

Molecular Formula: C19H21NO3

Molecular Weight: 311.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[11C](NC1CCCCC1)Oc1ccc(O)c(-c2ccccc2)c1

Standard InChI:  InChI=1S/C19H21NO3/c21-18-12-11-16(13-17(18)14-7-3-1-4-8-14)23-19(22)20-15-9-5-2-6-10-15/h1,3-4,7-8,11-13,15,21H,2,5-6,9-10H2,(H,20,22)/i19-1

Standard InChI Key:  KRJOFKFEYDSZAV-AWDFDDCISA-N

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

Properties

Molecular Weight: 311.38

Molecular Weight (Monoisotopic): 311.1521

AlogP: 4.48

#Rotatable Bonds: 3

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.14

CX Basic pKa:

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -0.28

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