ID: ALA22861
Max Phase: Preclinical
Molecular Formula: C16H17NO3
Molecular Weight: 271.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)c(=O)c1cc(C(C)C)oc1n2C
Standard InChI: InChI=1S/C16H17NO3/c1-9(2)14-8-12-15(18)11-7-10(19-4)5-6-13(11)17(3)16(12)20-14/h5-9H,1-4H3
Standard InChI Key: BHJHUOKSAVOOPC-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: 271.32 | Molecular Weight (Monoisotopic): 271.1208 | AlogP: 3.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: 0.29 |
| 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):
