| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1765807
Max Phase: Preclinical
Molecular Formula: C26H23N3O2
Molecular Weight: 409.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(-c2ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc3c2)cc1
Standard InChI: InChI=1S/C26H23N3O2/c1-3-29(4-2)20-13-11-17(12-14-20)18-9-10-19-15-21(26(30)31-24(19)16-18)25-27-22-7-5-6-8-23(22)28-25/h5-16H,3-4H2,1-2H3,(H,27,28)
Standard InChI Key: KVMAHKSAAVUCBE-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: 409.49 | Molecular Weight (Monoisotopic): 409.1790 | AlogP: 5.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.75 | CX Basic pKa: 5.62 | CX LogP: 5.58 | CX LogD: 5.56 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -0.84 |
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):