ID: ALA2206417
Chembl Id: CHEMBL2206417
PubChem CID: 67609078
Max Phase: Preclinical
Molecular Formula: C17H15NO4
Molecular Weight: 297.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1cccc(-c2cc(=O)c3ccc(O)c(O)c3o2)c1
Standard InChI: InChI=1S/C17H15NO4/c1-18(2)11-5-3-4-10(8-11)15-9-14(20)12-6-7-13(19)16(21)17(12)22-15/h3-9,19,21H,1-2H3
Standard InChI Key: VSBATDCSBPRREY-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: 297.31 | Molecular Weight (Monoisotopic): 297.1001 | AlogP: 2.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.73 | CX Basic pKa: 4.23 | CX LogP: 2.47 | CX LogD: 1.73 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: 0.46 |
| 1. Liu X, Chan CB, Qi Q, Xiao G, Luo HR, He X, Ye K.. (2012) Optimization of a small tropomyosin-related kinase B (TrkB) agonist 7,8-dihydroxyflavone active in mouse models of depression., 55 (19): [PMID:22984948] [10.1021/jm301099x] |
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