ID: ALA498370
Chembl Id: CHEMBL498370
PubChem CID: 42604011
Max Phase: Preclinical
Molecular Formula: C13H17N3O2S
Molecular Weight: 279.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCSc1ccc2c(c1)nc(NC(=O)OC)n2C
Standard InChI: InChI=1S/C13H17N3O2S/c1-4-7-19-9-5-6-11-10(8-9)14-12(16(11)2)15-13(17)18-3/h5-6,8H,4,7H2,1-3H3,(H,14,15,17)
Standard InChI Key: VDVVRZUMXSBGON-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: 279.37 | Molecular Weight (Monoisotopic): 279.1041 | AlogP: 3.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.06 | CX Basic pKa: 3.85 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: -1.61 |
| 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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