| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1765803
Max Phase: Preclinical
Molecular Formula: C25H22N2O4
Molecular Weight: 414.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(-c2ccc3cc(-c4ccc([N+](=O)[O-])cc4)c(=O)oc3c2)cc1
Standard InChI: InChI=1S/C25H22N2O4/c1-3-26(4-2)21-11-7-17(8-12-21)19-5-6-20-15-23(25(28)31-24(20)16-19)18-9-13-22(14-10-18)27(29)30/h5-16H,3-4H2,1-2H3
Standard InChI Key: DDSJYNZVRYYTLS-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: 414.46 | Molecular Weight (Monoisotopic): 414.1580 | AlogP: 5.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.62 | CX LogP: 5.86 | CX LogD: 5.85 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.22 | Np Likeness Score: -0.82 |
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):