| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA490828
Max Phase: Preclinical
Molecular Formula: C14H17N3OS
Molecular Weight: 275.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1nc2cc(C(=O)N3CCCCC3)ccc2[nH]1
Standard InChI: InChI=1S/C14H17N3OS/c1-19-14-15-11-6-5-10(9-12(11)16-14)13(18)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
Standard InChI Key: NFCQDXUZEJYYTM-UHFFFAOYSA-N
Associated Targets(non-human)
Taenia crassiceps (97 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: 275.38 | Molecular Weight (Monoisotopic): 275.1092 | AlogP: 2.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.02 | CX Basic pKa: 3.46 | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -2.06 |
References
| 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] |
Source
Source(1):