| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4874370
Max Phase: Preclinical
Molecular Formula: C14H6BrClNNaO2
Molecular Weight: 336.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C([O-])c1ccc2c(c1)cc(Br)c1cc(Cl)ncc12.[Na+]
Standard InChI: InChI=1S/C14H7BrClNO2.Na/c15-12-4-8-3-7(14(18)19)1-2-9(8)11-6-17-13(16)5-10(11)12;/h1-6H,(H,18,19);/q;+1/p-1
Standard InChI Key: PSDIYGDATFEDLQ-UHFFFAOYSA-M
Associated Targets(Human)
Homeodomain-interacting protein kinase 2 1644 Activities
Casein kinase II alpha 3512 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 336.57 | Molecular Weight (Monoisotopic): 334.9349 | AlogP: 4.50 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.64 | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 0.66 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.53 | Np Likeness Score: -0.36 |
References
| 1. (2020) Anti-cancer/anti-fibrosis compounds, |
Source
Source(1):