| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4779502
Max Phase: Preclinical
Molecular Formula: C25H33NO4
Molecular Weight: 411.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@H]2C[C@H](OC(=O)CCc3ccc(O)cc3)[C@@H]3CCCN4CC[C@H]5O[C@]25[C@]34C1
Standard InChI: InChI=1S/C25H33NO4/c1-16-13-18-14-21(29-23(28)9-6-17-4-7-19(27)8-5-17)20-3-2-11-26-12-10-22-25(18,30-22)24(20,26)15-16/h4-5,7-8,16,18,20-22,27H,2-3,6,9-15H2,1H3/t16-,18+,20+,21+,22-,24+,25-/m1/s1
Standard InChI Key: SRCHVEIHBGSEBY-LWISLXJSSA-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: 411.54 | Molecular Weight (Monoisotopic): 411.2410 | AlogP: 3.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.30 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.28 | CX Basic pKa: 9.89 | CX LogP: 2.91 | CX LogD: 1.43 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: 1.74 |
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):