ID: ALA4084954
Chembl Id: CHEMBL4084954
PubChem CID: 5243938
Max Phase: Preclinical
Molecular Formula: C9H10ClN3
Molecular Weight: 195.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: ClCCCn1nnc2ccccc21
Standard InChI: InChI=1S/C9H10ClN3/c10-6-3-7-13-9-5-2-1-4-8(9)11-12-13/h1-2,4-5H,3,6-7H2
Standard InChI Key: BOLXBKJGTKEMDQ-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: 195.65 | Molecular Weight (Monoisotopic): 195.0563 | AlogP: 2.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.44 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.70 | Np Likeness Score: -2.40 |
| 1. Singh D, Silakari O.. (2017) Sodium hydrogen exchanger inhibitory activity of benzotriazole derivatives., 126 [PMID:27750152] [10.1016/j.ejmech.2016.10.005] |
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