| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2398560
Max Phase: Preclinical
Molecular Formula: C15H17N3O2
Molecular Weight: 271.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1Nc2ccccc2N(C)n2cccc21
Standard InChI: InChI=1S/C15H17N3O2/c1-3-20-15(19)14-13-9-6-10-18(13)17(2)12-8-5-4-7-11(12)16-14/h4-10,14,16H,3H2,1-2H3
Standard InChI Key: LMBGWWFEDJCRGK-UHFFFAOYSA-N
Associated Targets(non-human)
Schistosoma japonicum 780 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: 271.32 | Molecular Weight (Monoisotopic): 271.1321 | AlogP: 2.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.50 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.39 | CX Basic pKa: 14.68 | CX LogP: 0.38 | CX LogD: -1.31 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -0.47 |
References
| 1. Chen J, Sun W, Yang J, Sun H, Wang Z, Dong L, Qiao C, Xia CM.. (2013) Development of a novel class of pyrrolo-[1,2,5]benzothiadiazepine derivatives as potential anti-schistosomal agents., 23 (13): [PMID:23707253] [10.1016/j.bmcl.2013.04.085] |
Source
Source(1):