| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760154
Max Phase: Preclinical
Molecular Formula: C17H27NO3
Molecular Weight: 293.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO[C@@]12C[C@@H]3C[C@@H](C)C[C@@]4(O1)N1CCC[C@@]2(O)[C@]34CCC1
Standard InChI: InChI=1S/C17H27NO3/c1-12-9-13-11-17(20-2)15(19)6-4-8-18-7-3-5-14(13,15)16(18,10-12)21-17/h12-13,19H,3-11H2,1-2H3/t12-,13+,14+,15-,16+,17+/m1/s1
Standard InChI Key: WOKYPMJSADPJHH-GGUVTUNTSA-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: 293.41 | Molecular Weight (Monoisotopic): 293.1991 | AlogP: 2.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.50 | CX Basic pKa: 7.94 | CX LogP: 2.25 | CX LogD: 1.60 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: 1.70 |
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):