ID: ALA2314117
Chembl Id: CHEMBL2314117
PubChem CID: 71545354
Max Phase: Preclinical
Molecular Formula: C20H22N2O3
Molecular Weight: 338.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1cccc(-c2cccc(O[11C](=O)NC3CCCCC3)c2)c1
Standard InChI: InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)/i20-1
Standard InChI Key: ROFVXGGUISEHAM-LRFGSCOBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 338.41 | Molecular Weight (Monoisotopic): 338.1630 | AlogP: 3.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.42 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -0.91 |
| 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(1):
