ID: ALA4794084
Chembl Id: CHEMBL4794084
Cas Number: 62089-81-0
PubChem CID: 4165105
Max Phase: Preclinical
Molecular Formula: C11H13NO
Molecular Weight: 175.23
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=CNC1CCCc2ccccc21
Standard InChI: InChI=1S/C11H13NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,8,11H,3,5,7H2,(H,12,13)
Standard InChI Key: SXEPYAAYPZBIEE-UHFFFAOYSA-N
| 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: Unknown | 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: 175.23 | Molecular Weight (Monoisotopic): 175.0997 | AlogP: 1.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.68 | Np Likeness Score: 0.10 |
| 1. Barnych B,Singh N,Negrel S,Zhang Y,Magis D,Roux C,Hua X,Ding Z,Morisseau C,Tantillo DJ,Siegel JB,Hammock BD. (2020) Development of potent inhibitors of the human microsomal epoxide hydrolase., 193 [PMID:32203787] [10.1016/j.ejmech.2020.112206] |
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