ID: ALA2206413
Chembl Id: CHEMBL2206413
PubChem CID: 67608124
Max Phase: Preclinical
Molecular Formula: C17H14FNO4
Molecular Weight: 315.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(-c2cc(=O)c3c(F)cc(O)c(O)c3o2)cc1
Standard InChI: InChI=1S/C17H14FNO4/c1-19(2)10-5-3-9(4-6-10)14-8-12(20)15-11(18)7-13(21)16(22)17(15)23-14/h3-8,21-22H,1-2H3
Standard InChI Key: CTICYRQLUBBVSD-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: 315.30 | Molecular Weight (Monoisotopic): 315.0907 | AlogP: 3.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.91 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.91 | CX Basic pKa: 4.06 | CX LogP: 2.51 | CX LogD: 1.20 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: 0.35 |
| 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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