| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2398562
Max Phase: Preclinical
Molecular Formula: C12H11N3
Molecular Weight: 197.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1c2ccccc2N=Cc2cccn21
Standard InChI: InChI=1S/C12H11N3/c1-14-12-7-3-2-6-11(12)13-9-10-5-4-8-15(10)14/h2-9H,1H3
Standard InChI Key: ZIWGZWWTTHKXKH-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: 197.24 | Molecular Weight (Monoisotopic): 197.0953 | AlogP: 2.45 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.70 | CX LogP: 2.35 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.63 | Np Likeness Score: -0.38 |
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):