| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3814333
Max Phase: Preclinical
Molecular Formula: C20H20O5
Molecular Weight: 340.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(C(C)=O)c(O)c(OCCCc2ccccc2)c2occc12
Standard InChI: InChI=1S/C20H20O5/c1-13(21)16-17(22)20(19-15(10-12-25-19)18(16)23-2)24-11-6-9-14-7-4-3-5-8-14/h3-5,7-8,10,12,22H,6,9,11H2,1-2H3
Standard InChI Key: DNXXGSQBUHLQQM-UHFFFAOYSA-N
Associated Targets(non-human)
Voltage-gated potassium channel subunit Kv1.3 114 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 340.38 | Molecular Weight (Monoisotopic): 340.1311 | AlogP: 4.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.58 | CX Basic pKa: | CX LogP: 4.18 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: 0.94 |
References
| 1. Baell JB.. (2016) Feeling Nature's PAINS: Natural Products, Natural Product Drugs, and Pan Assay Interference Compounds (PAINS)., 79 (3): [PMID:26900761] [10.1021/acs.jnatprod.5b00947] |
Source
Source(1):