| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5075321
Max Phase: Preclinical
Molecular Formula: C23H21F3N8O
Molecular Weight: 482.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c2ncc3cc2c1-c1cn(nc1C(F)(F)F)CCCC(=O)N(C)Cc1nn(C)c(C#N)c1-3
Standard InChI: InChI=1S/C23H21F3N8O/c1-12-19-14-7-13(9-28-22(14)29-12)20-16(30-33(3)17(20)8-27)11-32(2)18(35)5-4-6-34-10-15(19)21(31-34)23(24,25)26/h7,9-10H,4-6,11H2,1-3H3,(H,28,29)
Standard InChI Key: MNPDDWGYJIGNTR-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: 482.47 | Molecular Weight (Monoisotopic): 482.1790 | AlogP: 3.78 | #Rotatable Bonds: 0 |
| Polar Surface Area: 108.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.55 | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: -0.83 |
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):