ID: ALA277490
Max Phase: Preclinical
Molecular Formula: C16H19NO4
Molecular Weight: 289.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)c(=O)c1c(n2C)OC(C)(C)C(O)C1
Standard InChI: InChI=1S/C16H19NO4/c1-16(2)13(18)8-11-14(19)10-7-9(20-4)5-6-12(10)17(3)15(11)21-16/h5-7,13,18H,8H2,1-4H3
Standard InChI Key: ZSSWMTCWRIQOKV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 289.33 | Molecular Weight (Monoisotopic): 289.1314 | AlogP: 1.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.89 | CX Basic pKa: | CX LogP: 1.87 | CX LogD: 1.87 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: 1.47 |
| 1. Butenschön I, Möller K, Hänsel W.. (2001) Angular methoxy-substituted furo- and pyranoquinolinones as blockers of the voltage-gated potassium channel Kv1.3., 44 (8): [PMID:11312924] [10.1021/jm001007u] |
Source(1):
