| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791445
Max Phase: Preclinical
Molecular Formula: C16H25NO2
Molecular Weight: 263.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1C[C@]23C4=CCCN2CCC[C@H]3[C@@H](O)C[C@@H]4[C@@H]1O
Standard InChI: InChI=1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-15,18-19H,2-3,5-9H2,1H3/t10-,11-,13-,14-,15+,16+/m0/s1
Standard InChI Key: PXIJNOBGBVEBHU-ZLUAVYQLSA-N
Associated Targets(non-human)
Acetylcholinesterase 1035 Activities
Molecule Features
| Natural Product: Yes | 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: 263.38 | Molecular Weight (Monoisotopic): 263.1885 | AlogP: 1.55 | #Rotatable Bonds: 0 |
| Polar Surface Area: 43.70 | 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: 9.84 | CX LogP: 0.67 | CX LogD: -1.74 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: 2.83 |
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):