| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4864298
Max Phase: Preclinical
Molecular Formula: C20H12ClN2NaO2
Molecular Weight: 348.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C([O-])c1ccc2c(c1)cc(Nc1cccc(Cl)c1)c1ccncc12.[Na+]
Standard InChI: InChI=1S/C20H13ClN2O2.Na/c21-14-2-1-3-15(10-14)23-19-9-13-8-12(20(24)25)4-5-16(13)18-11-22-7-6-17(18)19;/h1-11,23H,(H,24,25);/q;+1/p-1
Standard InChI Key: HDJJLDFYYPOPGJ-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: 348.79 | Molecular Weight (Monoisotopic): 348.0666 | AlogP: 5.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.22 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.13 | CX Basic pKa: 5.01 | CX LogP: 3.41 | CX LogD: 1.28 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -0.83 |
References
| 1. (2020) Anti-cancer/anti-fibrosis compounds, |
Source
Source(1):