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ID: ALA4867336
Max Phase: Preclinical
Molecular Formula: C14H7N2NaO4
Molecular Weight: 268.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C([O-])c1ccc2c(c1)cc([N+](=O)[O-])c1ccncc12.[Na+]
Standard InChI: InChI=1S/C14H8N2O4.Na/c17-14(18)8-1-2-10-9(5-8)6-13(16(19)20)11-3-4-15-7-12(10)11;/h1-7H,(H,17,18);/q;+1/p-1
Standard InChI Key: UJAFFAKPJMFJKF-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: 268.23 | Molecular Weight (Monoisotopic): 268.0484 | AlogP: 2.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.33 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 2.90 | CX LogP: 1.99 | CX LogD: -1.00 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.44 | Np Likeness Score: -0.52 |
References
| 1. (2020) Anti-cancer/anti-fibrosis compounds, |
Source
Source(1):