| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA343787
Max Phase: Preclinical
Molecular Formula: C13H12O3
Molecular Weight: 216.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)oc2cc3c(cc12)C(C)CO3
Standard InChI: InChI=1S/C13H12O3/c1-7-3-13(14)16-12-5-11-10(4-9(7)12)8(2)6-15-11/h3-5,8H,6H2,1-2H3
Standard InChI Key: CWRJGLSDXVQPQV-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel subunit Kv1.1 248 Activities
Associated Targets(non-human)
Artemia salina 1320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 216.24 | Molecular Weight (Monoisotopic): 216.0786 | AlogP: 2.60 | #Rotatable Bonds: 0 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.64 | Np Likeness Score: 1.28 |
References
| 1. Wulff H, Rauer H, Düring T, Hanselmann C, Ruff K, Wrisch A, Grissmer S, Hänsel W.. (1998) Alkoxypsoralens, novel nonpeptide blockers of Shaker-type K+ channels: synthesis and photoreactivity., 41 (23): [PMID:9804693] [10.1021/jm981032o] |
Source
Source(1):