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ID: ALA4875968
Max Phase: Preclinical
Molecular Formula: C25H18BrFN4O3S
Molecular Weight: 553.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSc1nc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3Br)cc2)c(-c2ccc(F)cc2)o1
Standard InChI: InChI=1S/C25H18BrFN4O3S/c1-31-20-12-19(26)21(11-15(20)13-28-31)33-18-9-7-17(8-10-18)29-24(32)22-23(34-25(30-22)35-2)14-3-5-16(27)6-4-14/h3-13H,1-2H3,(H,29,32)
Standard InChI Key: OZNDXTVFYBRFIJ-UHFFFAOYSA-N
Associated Targets(Human)
Homeodomain-interacting protein kinase 4 1718 Activities
Discoidin domain-containing receptor 2 2199 Activities
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Ephrin type-A receptor 8 790 Activities
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Serine/threonine-protein kinase 10 2119 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ephrin type-A receptor 6 366 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAP kinase p38 alpha 12866 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ephrin type-A receptor 7 1002 Activities
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MAP kinase p38 beta 2785 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase SRPK3 1445 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ephrin type-A receptor 1 1040 Activities
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Mitogen-activated protein kinase kinase kinase 9 945 Activities
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Ephrin type-A receptor 2 3499 Activities
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Non-receptor tyrosine-protein kinase TNK1 1335 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mitogen-activated protein kinase kinase kinase 10 401 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase JAK1 8569 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase PLK2 1028 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dual specificity mitogen-activated protein kinase kinase 4 1051 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase JAK2 12915 Activities
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Serine/threonine-protein kinase PLK4 1882 Activities
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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: 553.41 | Molecular Weight (Monoisotopic): 552.0267 | AlogP: 6.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.27 | CX Basic pKa: 1.41 | CX LogP: 6.13 | CX LogD: 6.13 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: -1.34 |
References
| 1. (2020) Hipk inhibitors and methods of use thereof, |
Source
Source(1):