ID: ALA507306
Chembl Id: CHEMBL507306
PubChem CID: 44582948
Max Phase: Preclinical
Molecular Formula: C15H19N3OS
Molecular Weight: 289.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1nc2cc(C(=O)N3CCC(C)CC3)ccc2[nH]1
Standard InChI: InChI=1S/C15H19N3OS/c1-10-5-7-18(8-6-10)14(19)11-3-4-12-13(9-11)17-15(16-12)20-2/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
Standard InChI Key: MUGYPJGMDVFWDK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 289.40 | Molecular Weight (Monoisotopic): 289.1249 | AlogP: 3.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.02 | CX Basic pKa: 3.46 | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -2.03 |
| 1. Palomares-Alonso F, Jung-Cook H, Pérez-Villanueva J, Piliado JC, Rodríguez-Morales S, Palencia-Hernández G, López-Balbiaux N, Hernández-Campos A, Castillo R, Hernández-Luis F.. (2009) Synthesis and in vitro cysticidal activity of new benzimidazole derivatives., 44 (4): [PMID:18582991] [10.1016/j.ejmech.2008.05.005] |
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