| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4758865
Max Phase: Preclinical
Molecular Formula: C16H20N2O2
Molecular Weight: 272.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1CC2=[N+]([O-])CCC[C@]23c2cccnc2C[C@@H]3[C@@H]1O
Standard InChI: InChI=1S/C16H20N2O2/c1-10-8-14-16(5-3-7-18(14)20)11-4-2-6-17-13(11)9-12(16)15(10)19/h2,4,6,10,12,15,19H,3,5,7-9H2,1H3/t10-,12+,15+,16+/m0/s1
Standard InChI Key: IROBVBVAUUAKPT-PBXWNFIWSA-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: 272.35 | Molecular Weight (Monoisotopic): 272.1525 | AlogP: 1.64 | #Rotatable Bonds: 0 |
| Polar Surface Area: 59.19 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.36 | CX Basic pKa: 5.33 | CX LogP: -3.17 | CX LogD: 0.13 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: 1.11 |
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):