ID: ALA4074684
Chembl Id: CHEMBL4074684
PubChem CID: 594606
Max Phase: Preclinical
Molecular Formula: C13H9Cl2N3
Molecular Weight: 278.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc(Cn2nnc3ccccc32)c(Cl)c1
Standard InChI: InChI=1S/C13H9Cl2N3/c14-10-6-5-9(11(15)7-10)8-18-13-4-2-1-3-12(13)16-17-18/h1-7H,8H2
Standard InChI Key: IXURHHYNICUFTP-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: 278.14 | Molecular Weight (Monoisotopic): 277.0174 | AlogP: 3.79 | #Rotatable Bonds: 2 |
| 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: 0.41 | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: -2.47 |
| 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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