| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788512
Max Phase: Preclinical
Molecular Formula: C16H23NO2
Molecular Weight: 261.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C[C@@H]2C=C(CO)C[C@@]34[C@@H]1CCCN3CCC[C@H]24
Standard InChI: InChI=1S/C16H23NO2/c18-10-11-7-12-8-15(19)14-4-2-6-17-5-1-3-13(12)16(14,17)9-11/h7,12-14,18H,1-6,8-10H2/t12-,13+,14+,16+/m0/s1
Standard InChI Key: UBHCNAZVTSAXPK-DSJMHWKBSA-N
Associated Targets(non-human)
Acetylcholinesterase 1035 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: 261.36 | Molecular Weight (Monoisotopic): 261.1729 | AlogP: 1.76 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.54 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.63 | CX LogP: 1.04 | CX LogD: -1.17 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: 2.20 |
References
| 1. Zhu X,Xia D,Zhou Z,Xie S,Shi Z,Chen G,Wang L,Pan K. (2020) Lycosquarrines A-R, Lycopodium Alkaloids from Phlegmariurus squarrosus., 83 (10): [PMID:32941036] [10.1021/acs.jnatprod.9b00815] |
Source
Source(1):