ID: ALA2206418
Chembl Id: CHEMBL2206418
PubChem CID: 67608129
Max Phase: Preclinical
Molecular Formula: C18H15N3O2
Molecular Weight: 305.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(-c2cc(=O)c3ccc4nc[nH]c4c3o2)cc1
Standard InChI: InChI=1S/C18H15N3O2/c1-21(2)12-5-3-11(4-6-12)16-9-15(22)13-7-8-14-17(18(13)23-16)20-10-19-14/h3-10H,1-2H3,(H,19,20)
Standard InChI Key: FTWGXYWCMMMBCK-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 305.34 | Molecular Weight (Monoisotopic): 305.1164 | AlogP: 3.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.10 | CX Basic pKa: 4.36 | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -0.17 |
| 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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