ID: ALA489019
Chembl Id: CHEMBL489019
PubChem CID: 44582969
Max Phase: Preclinical
Molecular Formula: C14H18N4OS
Molecular Weight: 290.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1nc2cc(C(=O)N3CCN(C)CC3)ccc2[nH]1
Standard InChI: InChI=1S/C14H18N4OS/c1-17-5-7-18(8-6-17)13(19)10-3-4-11-12(9-10)16-14(15-11)20-2/h3-4,9H,5-8H2,1-2H3,(H,15,16)
Standard InChI Key: HEVDWHHZIBGVOY-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: 290.39 | Molecular Weight (Monoisotopic): 290.1201 | AlogP: 1.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.02 | CX Basic pKa: 6.78 | CX LogP: 1.72 | CX LogD: 1.62 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -2.11 |
| 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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