ID: ALA3318890
Chembl Id: CHEMBL3318890
PubChem CID: 86279075
Max Phase: Preclinical
Molecular Formula: C10H17NO
Molecular Weight: 167.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@H]1CC=C2CCN(C)[C@H]2C1
Standard InChI: InChI=1S/C10H17NO/c1-11-6-5-8-3-4-9(12-2)7-10(8)11/h3,9-10H,4-7H2,1-2H3/t9-,10-/m0/s1
Standard InChI Key: AXZSAKUZOYELBQ-UWVGGRQHSA-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 |
|---|
| 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: 167.25 | Molecular Weight (Monoisotopic): 167.1310 | AlogP: 1.43 | #Rotatable Bonds: 1 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.22 | CX LogP: 0.74 | CX LogD: -1.08 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.55 | Np Likeness Score: 1.73 |
| 1. Jepsen TH, Jensen AA, Lund MH, Glibstrup E, Kristensen JL.. (2014) Synthesis and Pharmacological Evaluation of DHβE Analogues as Neuronal Nicotinic Acetylcholine Receptor Antagonists., 5 (7): [PMID:25050162] [10.1021/ml500094c] |
Source(1):
