Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3975024
Max Phase: Preclinical
Molecular Formula: C21H16O5
Molecular Weight: 348.35
Molecule Type: Small molecule
Associated Items:
ID: ALA3975024
Max Phase: Preclinical
Molecular Formula: C21H16O5
Molecular Weight: 348.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCCOc1c2ccoc2cc2oc(=O)ccc12)c1ccccc1
Standard InChI: InChI=1S/C21H16O5/c22-17(14-5-2-1-3-6-14)7-4-11-25-21-15-8-9-20(23)26-19(15)13-18-16(21)10-12-24-18/h1-3,5-6,8-10,12-13H,4,7,11H2
Standard InChI Key: NZPNFAMQGOTWDQ-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 348.35 | Molecular Weight (Monoisotopic): 348.0998 | AlogP: 4.58 | #Rotatable Bonds: 6 |
Polar Surface Area: 69.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.54 |
Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: 0.41 |
1. (2006) 5-phenoxyalkoxypsoralens and methods for selective inhibition of the voltage gated kv1.3 potassium channel, |
Source(1):