| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786589
Max Phase: Preclinical
Molecular Formula: C15H18N2O2
Molecular Weight: 258.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C1\[C@H]2C=C(CO)C[C@]1(N)c1ccc(=O)[nH]c1C2
Standard InChI: InChI=1S/C15H18N2O2/c1-2-11-10-5-9(8-18)7-15(11,16)12-3-4-14(19)17-13(12)6-10/h2-5,10,18H,6-8,16H2,1H3,(H,17,19)/b11-2+/t10-,15+/m0/s1
Standard InChI Key: SDJTYVJCTXDMTK-DEOGUITISA-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: 258.32 | Molecular Weight (Monoisotopic): 258.1368 | AlogP: 0.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 79.11 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.10 | CX Basic pKa: 8.79 | CX LogP: -0.66 | CX LogD: -2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: 2.25 |
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):