| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1765809
Max Phase: Preclinical
Molecular Formula: C24H21NO3S
Molecular Weight: 403.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(-c2ccc3cc(C(=O)c4cccs4)c(=O)oc3c2)cc1
Standard InChI: InChI=1S/C24H21NO3S/c1-3-25(4-2)19-11-9-16(10-12-19)17-7-8-18-14-20(24(27)28-21(18)15-17)23(26)22-6-5-13-29-22/h5-15H,3-4H2,1-2H3
Standard InChI Key: PQVPXNNQPOAYJQ-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: 403.50 | Molecular Weight (Monoisotopic): 403.1242 | AlogP: 5.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.62 | CX LogP: 5.51 | CX LogD: 5.50 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: -1.09 |
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):