ID: ALA1765799
Chembl Id: CHEMBL1765799
PubChem CID: 52937858
Max Phase: Preclinical
Molecular Formula: C15H8FNO4
Molecular Weight: 285.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1oc2ccc(F)cc2cc1-c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C15H8FNO4/c16-11-3-6-14-10(7-11)8-13(15(18)21-14)9-1-4-12(5-2-9)17(19)20/h1-8H
Standard InChI Key: KGTQXTMQYYGMCT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 285.23 | Molecular Weight (Monoisotopic): 285.0437 | AlogP: 3.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.35 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.41 | Np Likeness Score: -1.11 |
| 1. Wang C, Wu C, Zhu J, Miller RH, Wang Y.. (2011) Design, synthesis, and evaluation of coumarin-based molecular probes for imaging of myelination., 54 (7): [PMID:21391687] [10.1021/jm101489w] |
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