ID: ALA491255
Chembl Id: CHEMBL491255
PubChem CID: 44582947
Max Phase: Preclinical
Molecular Formula: C14H16ClN3OS
Molecular Weight: 309.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1nc2cc(C(=O)N3CCCCC3)c(Cl)cc2[nH]1
Standard InChI: InChI=1S/C14H16ClN3OS/c1-20-14-16-11-7-9(10(15)8-12(11)17-14)13(19)18-5-3-2-4-6-18/h7-8H,2-6H2,1H3,(H,16,17)
Standard InChI Key: XPCPNPGQXGWXPJ-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: 309.82 | Molecular Weight (Monoisotopic): 309.0703 | AlogP: 3.56 | #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: 9.80 | CX Basic pKa: 3.54 | CX LogP: 3.32 | CX LogD: 3.32 |
| 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] |
Source(1):
