| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1765808
Max Phase: Preclinical
Molecular Formula: C27H25N3O2
Molecular Weight: 423.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(-c2ccc3cc(-c4nc5ccccc5n4C)c(=O)oc3c2)cc1
Standard InChI: InChI=1S/C27H25N3O2/c1-4-30(5-2)21-14-12-18(13-15-21)19-10-11-20-16-22(27(31)32-25(20)17-19)26-28-23-8-6-7-9-24(23)29(26)3/h6-17H,4-5H2,1-3H3
Standard InChI Key: JIOWWMHJNXGZDW-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: 423.52 | Molecular Weight (Monoisotopic): 423.1947 | AlogP: 5.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.62 | CX LogP: 5.81 | CX LogD: 5.80 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -0.78 |
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):