| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4878788
Max Phase: Preclinical
Molecular Formula: C20H11ClNNaO2
Molecular Weight: 333.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C([O-])c1ccc2c(c1)cc(-c1ccc(Cl)cc1)c1ccncc12.[Na+]
Standard InChI: InChI=1S/C20H12ClNO2.Na/c21-15-4-1-12(2-5-15)18-10-14-9-13(20(23)24)3-6-16(14)19-11-22-8-7-17(18)19;/h1-11H,(H,23,24);/q;+1/p-1
Standard InChI Key: GLFOOFIJASFBTJ-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 333.77 | Molecular Weight (Monoisotopic): 333.0557 | AlogP: 5.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.15 | CX Basic pKa: 4.82 | CX LogP: 3.67 | CX LogD: 1.43 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -0.37 |
References
| 1. (2020) Anti-cancer/anti-fibrosis compounds, |
Source
Source(1):