| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4743265
Max Phase: Preclinical
Molecular Formula: C16H22N2O
Molecular Weight: 258.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1C[C@@]23NCCC[C@@H]2[C@H](Cc2ncccc23)[C@@H]1O
Standard InChI: InChI=1S/C16H22N2O/c1-10-9-16-12(4-3-7-18-16)11(15(10)19)8-14-13(16)5-2-6-17-14/h2,5-6,10-12,15,18-19H,3-4,7-9H2,1H3/t10-,11-,12+,15+,16+/m0/s1
Standard InChI Key: IZSWVBHUBNPZTL-YYFFNPIBSA-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: 258.37 | Molecular Weight (Monoisotopic): 258.1732 | AlogP: 1.85 | #Rotatable Bonds: 0 |
| Polar Surface Area: 45.15 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.11 | CX LogP: 1.20 | CX LogD: -0.52 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: 1.52 |
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):