ID: ALA5269500
Chembl Id: CHEMBL5269500
Max Phase: Preclinical
Molecular Formula: C13H9ClN4
Molecular Weight: 256.70
Associated Items:
Canonical SMILES: Clc1ccc(-c2[nH]ncc2-c2ccncn2)cc1
Standard InChI: InChI=1S/C13H9ClN4/c14-10-3-1-9(2-4-10)13-11(7-17-18-13)12-5-6-15-8-16-12/h1-8H,(H,17,18)
Standard InChI Key: CSSUHQZFWVQCSA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 256.70 | Molecular Weight (Monoisotopic): 256.0516 | AlogP: 3.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.02 | CX Basic pKa: 2.13 | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: -1.61 |
| 1. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
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