| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5172035
Max Phase: Preclinical
Molecular Formula: C21H23N5O4
Molecular Weight: 409.45
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1)N1CCOCC1
Standard InChI: InChI=1S/C21H23N5O4/c27-21(25-6-9-29-10-7-25)16-2-1-15-13-18(16)30-12-11-28-8-4-22-19-3-5-26-20(24-19)17(15)14-23-26/h1-3,5,13-14H,4,6-12H2,(H,22,24)
Standard InChI Key: VMDLEIRNABEYJQ-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase 17A 1791 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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Serine/threonine-protein kinase 17B 773 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: | 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: 409.45 | Molecular Weight (Monoisotopic): 409.1750 | AlogP: 1.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 90.22 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.17 | CX LogP: 1.07 | CX LogD: 1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.28 |
References
| 1. Kurz CG, Preuss F, Tjaden A, Cusack M, Amrhein JA, Chatterjee D, Mathea S, Berger LM, Berger BT, Krämer A, Weller M, Weiss T, Müller S, Knapp S, Hanke T.. (2022) Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5-a]pyrimidine-Based Macrocycles., 65 (11.0): [PMID:35608370] [10.1021/acs.jmedchem.2c00173] |
Source
Source(1):