| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1765802
Max Phase: Preclinical
Molecular Formula: C15H10FNO2
Molecular Weight: 255.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2cc3cc(F)ccc3oc2=O)cc1
Standard InChI: InChI=1S/C15H10FNO2/c16-11-3-6-14-10(7-11)8-13(15(18)19-14)9-1-4-12(17)5-2-9/h1-8H,17H2
Standard InChI Key: KMRJUYUNTNIQMP-UHFFFAOYSA-N
Associated Targets(non-human)
Myelin basic protein 42 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 255.25 | Molecular Weight (Monoisotopic): 255.0696 | AlogP: 3.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 56.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.03 | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.54 | Np Likeness Score: -0.64 |
References
| 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] |
Source
Source(1):