| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4740947
Max Phase: Preclinical
Molecular Formula: C16H18N2O3
Molecular Weight: 286.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C1\[C@H]2C=C(C(=O)OC)C[C@]1(N)c1ccc(=O)[nH]c1C2
Standard InChI: InChI=1S/C16H18N2O3/c1-3-11-9-6-10(15(20)21-2)8-16(11,17)12-4-5-14(19)18-13(12)7-9/h3-6,9H,7-8,17H2,1-2H3,(H,18,19)/b11-3+/t9-,16+/m0/s1
Standard InChI Key: OKSMXIBUSPONRY-MACFCTNBSA-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: 286.33 | Molecular Weight (Monoisotopic): 286.1317 | AlogP: 1.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 85.18 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.10 | CX Basic pKa: 9.08 | CX LogP: 0.19 | CX LogD: -1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: 1.68 |
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):