ID: ALA1765922
Chembl Id: CHEMBL1765922
PubChem CID: 52936335
Max Phase: Preclinical
Molecular Formula: C20H20FNO3
Molecular Weight: 341.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(-c2cc3cc(OCCCF)ccc3oc2=O)cc1
Standard InChI: InChI=1S/C20H20FNO3/c1-22(2)16-6-4-14(5-7-16)18-13-15-12-17(24-11-3-10-21)8-9-19(15)25-20(18)23/h4-9,12-13H,3,10-11H2,1-2H3
Standard InChI Key: FAFQBCGHEZULIT-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: 341.38 | Molecular Weight (Monoisotopic): 341.1427 | AlogP: 4.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.95 | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.50 | Np Likeness Score: -0.74 |
| 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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