| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4879266
Max Phase: Preclinical
Molecular Formula: C16H12BrN2NaO2
Molecular Weight: 345.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1nccc2c(Br)cc3cc(C(=O)[O-])ccc3c12.[Na+]
Standard InChI: InChI=1S/C16H13BrN2O2.Na/c1-19(2)15-14-11-4-3-9(16(20)21)7-10(11)8-13(17)12(14)5-6-18-15;/h3-8H,1-2H3,(H,20,21);/q;+1/p-1
Standard InChI Key: YBQJGKICFSAXIR-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 |
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Properties
| Molecular Weight: 345.20 | Molecular Weight (Monoisotopic): 344.0160 | AlogP: 3.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.43 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.28 | CX Basic pKa: 6.24 | CX LogP: 2.20 | CX LogD: 1.08 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -0.33 |
References
| 1. (2020) Anti-cancer/anti-fibrosis compounds, |
Source
Source(1):