ID: ALA2314122

Max Phase: Preclinical

Molecular Formula: C15H18N2O4

Molecular Weight: 290.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[11C](NC1CCCC1)Oc1ccc(O)c(C2=NCCO2)c1

Standard InChI:  InChI=1S/C15H18N2O4/c18-13-6-5-11(9-12(13)14-16-7-8-20-14)21-15(19)17-10-3-1-2-4-10/h5-6,9-10,18H,1-4,7-8H2,(H,17,19)/i15-1

Standard InChI Key:  YIBCWGNRETWJKZ-HUYCHCPVSA-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: 290.32

Molecular Weight (Monoisotopic): 290.1267

AlogP: 2.20

#Rotatable Bonds: 3

Polar Surface Area: 80.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.30

CX Basic pKa: 2.95

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.89

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