| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1765815
Max Phase: Preclinical
Molecular Formula: C19H17NO4
Molecular Weight: 323.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1ccc2oc(=O)c(-c3ccc(N(C)C)cc3)cc2c1
Standard InChI: InChI=1S/C19H17NO4/c1-12(21)23-16-8-9-18-14(10-16)11-17(19(22)24-18)13-4-6-15(7-5-13)20(2)3/h4-11H,1-3H3
Standard InChI Key: AFPTVCFNQIHAGH-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: 323.35 | Molecular Weight (Monoisotopic): 323.1158 | AlogP: 3.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.95 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.42 | Np Likeness Score: -0.31 |
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):