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ID: ALA2314118
Max Phase: Preclinical
Molecular Formula: C18H19NO3
Molecular Weight: 297.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[11C](NC1CCCC1)Oc1ccc(O)c(-c2ccccc2)c1
Standard InChI: InChI=1S/C18H19NO3/c20-17-11-10-15(12-16(17)13-6-2-1-3-7-13)22-18(21)19-14-8-4-5-9-14/h1-3,6-7,10-12,14,20H,4-5,8-9H2,(H,19,21)/i18-1
Standard InChI Key: VBKNPERKJZVRHF-SQZVAGKESA-N
Associated Targets(non-human)
Cortex 245 Activities
Rattus norvegicus 775804 Activities
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Brain 4256 Activities
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Hypothalamus 111 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 297.35 | Molecular Weight (Monoisotopic): 297.1365 | AlogP: 4.09 | #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: 4.17 | CX LogD: 4.16 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.90 | 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):