| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4784733
Max Phase: Preclinical
Molecular Formula: C16H25NO3
Molecular Weight: 279.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1C[C@]23C4=CCCN2CCC[C@@H]3[C@H](O)[C@@H](O)[C@@H]4[C@@H]1O
Standard InChI: InChI=1S/C16H25NO3/c1-9-8-16-10-4-2-6-17(16)7-3-5-11(16)14(19)15(20)12(10)13(9)18/h4,9,11-15,18-20H,2-3,5-8H2,1H3/t9-,11+,12-,13+,14-,15-,16+/m0/s1
Standard InChI Key: WKXWYSDPWUOGKQ-SIOVJARSSA-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: 279.38 | Molecular Weight (Monoisotopic): 279.1834 | AlogP: 0.52 | #Rotatable Bonds: 0 |
| Polar Surface Area: 63.93 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 9.37 | CX LogP: -0.36 | CX LogD: -2.32 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: 2.28 |
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):