| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798145
Max Phase: Preclinical
Molecular Formula: C13H25NO2
Molecular Weight: 227.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCN1CCC[C@H]1C(=O)O
Standard InChI: InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-10-14-11-8-9-12(14)13(15)16/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1
Standard InChI Key: QUPLKBXQAFTIRK-LBPRGKRZSA-N
Associated Targets(Human)
Epoxide hydrolase 1 644 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 227.35 | Molecular Weight (Monoisotopic): 227.1885 | AlogP: 2.90 | #Rotatable Bonds: 8 |
| Polar Surface Area: 40.54 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.92 | CX Basic pKa: 10.66 | CX LogP: 0.66 | CX LogD: 0.66 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: -0.25 |
References
| 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] |
Source
Source(1):