| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4440592
Max Phase: Preclinical
Molecular Formula: C14H23NO
Molecular Weight: 221.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C1CN(C2C3CC4CC(C3)CC2C4)CCO1
Standard InChI: InChI=1S/C14H23NO/c1-3-16-4-2-15(1)14-12-6-10-5-11(8-12)9-13(14)7-10/h10-14H,1-9H2
Standard InChI Key: YVVBYCGUFRPWSH-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2A13 65 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: 221.34 | Molecular Weight (Monoisotopic): 221.1780 | AlogP: 2.14 | #Rotatable Bonds: 1 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.96 | CX LogP: 2.15 | CX LogD: 0.58 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: -0.33 |
References
| 1. (2013) Morpholines as selective inhibitors of cytochrome P450 2A13, |
Source
Source(1):