ID: ALA3906400
Chembl Id: CHEMBL3906400
Cas Number: 870653-46-6
PubChem CID: 11551761
Max Phase: Preclinical
Molecular Formula: C20H16O5
Molecular Weight: 336.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccc2c(OCCCOc3ccccc3)c3ccoc3cc2o1
Standard InChI: InChI=1S/C20H16O5/c21-19-8-7-15-18(25-19)13-17-16(9-12-23-17)20(15)24-11-4-10-22-14-5-2-1-3-6-14/h1-3,5-9,12-13H,4,10-11H2
Standard InChI Key: JTXGRXTXJLZYMG-UHFFFAOYSA-N
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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: 336.34 | Molecular Weight (Monoisotopic): 336.0998 | AlogP: 4.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.81 | 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: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.39 | Np Likeness Score: 0.39 |
| 1. (2006) 5-phenoxyalkoxypsoralens and methods for selective inhibition of the voltage gated kv1.3 potassium channel, |
Source(1):
