| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783681
Max Phase: Preclinical
Molecular Formula: C16H25NO4
Molecular Weight: 295.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@@]2(O)C[C@@H]3O[C@H]4CC[N+]5([O-])CCC[C@@H]3[C@@]5(C1)[C@]42O
Standard InChI: InChI=1S/C16H25NO4/c1-10-7-14(18)9-12-11-3-2-5-17(20)6-4-13(21-12)16(14,19)15(11,17)8-10/h10-13,18-19H,2-9H2,1H3/t10-,11+,12+,13+,14-,15+,16+,17?/m1/s1
Standard InChI Key: SRCRXDGGNRIFEO-CWDHHZBKSA-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: 295.38 | Molecular Weight (Monoisotopic): 295.1784 | AlogP: 0.92 | #Rotatable Bonds: 0 |
| Polar Surface Area: 72.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.07 | CX Basic pKa: 3.15 | CX LogP: -1.04 | CX LogD: -1.04 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: 1.78 |
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):