| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5086482
Max Phase: Preclinical
Molecular Formula: C25H28F3N7O2
Molecular Weight: 515.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c2c(nn1C)CN(C(C)C)C(=O)CCCn1cc(c(C(F)(F)F)n1)-c1c(C)[nH]c3ncc-2cc13
Standard InChI: InChI=1S/C25H28F3N7O2/c1-13(2)35-12-18-21(24(37-5)33(4)31-18)15-9-16-20(14(3)30-23(16)29-10-15)17-11-34(8-6-7-19(35)36)32-22(17)25(26,27)28/h9-11,13H,6-8,12H2,1-5H3,(H,29,30)
Standard InChI Key: KVIRZIGSUYNQLP-UHFFFAOYSA-N
Associated Targets(Human)
CAL-27 814 Activities
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 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: 515.54 | Molecular Weight (Monoisotopic): 515.2257 | AlogP: 4.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.54 | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.42 | Np Likeness Score: -0.82 |
References
| 1. Powell CE, Hatcher JM, Jiang J, Vatsan PS, Che J, Gray NS.. (2022) Selective Macrocyclic Inhibitors of DYRK1A/B., 13 (4.0): [PMID:35450378] [10.1021/acsmedchemlett.1c00630] |
Source
Source(1):