| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4745068
Max Phase: Preclinical
Molecular Formula: C16H22N2O2
Molecular Weight: 274.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1C[C@@]23NCCC[C@@H]2[C@](O)(Cc2ncccc23)[C@H]1O
Standard InChI: InChI=1S/C16H22N2O2/c1-10-8-15-11-4-2-6-17-12(11)9-16(20,14(10)19)13(15)5-3-7-18-15/h2,4,6,10,13-14,18-20H,3,5,7-9H2,1H3/t10-,13-,14-,15-,16+/m0/s1
Standard InChI Key: HMTDCFFZFKBTFS-CUXOXCPVSA-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: 274.36 | Molecular Weight (Monoisotopic): 274.1681 | AlogP: 0.96 | #Rotatable Bonds: 0 |
| Polar Surface Area: 65.38 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 8.65 | CX LogP: 0.31 | CX LogD: -0.96 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: 1.32 |
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):