| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791958
Max Phase: Preclinical
Molecular Formula: C25H33NO5
Molecular Weight: 427.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@@]2(O)C[C@H](OC(=O)CCc3ccc(O)cc3)[C@@H]3CCCN4CC[C@H]5O[C@@]52[C@]34C1
Standard InChI: InChI=1S/C25H33NO5/c1-16-13-23(29)15-20(30-22(28)9-6-17-4-7-18(27)8-5-17)19-3-2-11-26-12-10-21-25(23,31-21)24(19,26)14-16/h4-5,7-8,16,19-21,27,29H,2-3,6,9-15H2,1H3/t16-,19+,20+,21-,23-,24+,25+/m1/s1
Standard InChI Key: OWIRDPLTQMBZOR-KRVHTBJGSA-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: 427.54 | Molecular Weight (Monoisotopic): 427.2359 | AlogP: 2.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.53 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 9.06 | CX LogP: 1.94 | CX LogD: 0.65 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: 1.71 |
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):