ID: ALA2206416
Chembl Id: CHEMBL2206416
PubChem CID: 71452442
Max Phase: Preclinical
Molecular Formula: C15H9FO5
Molecular Weight: 288.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c(F)c(-c2cccc(O)c2)oc2c(O)c(O)ccc12
Standard InChI: InChI=1S/C15H9FO5/c16-11-12(19)9-4-5-10(18)13(20)15(9)21-14(11)7-2-1-3-8(17)6-7/h1-6,17-18,20H
Standard InChI Key: ZPPVBGMSTOHSAB-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: 288.23 | Molecular Weight (Monoisotopic): 288.0434 | AlogP: 2.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 90.90 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.48 | CX Basic pKa: ┄ | CX LogP: 2.26 | CX LogD: 1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: 0.80 |
| 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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