| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5081601
Max Phase: Preclinical
Molecular Formula: C24H26F3N7O2
Molecular Weight: 501.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c2c(nn1C)CN(C(C)C)C(=O)CCCn1cc(c(C(F)(F)F)n1)-c1c[nH]c3ncc-2cc13
Standard InChI: InChI=1S/C24H26F3N7O2/c1-13(2)34-12-18-20(23(36-4)32(3)30-18)14-8-15-16(10-29-22(15)28-9-14)17-11-33(7-5-6-19(34)35)31-21(17)24(25,26)27/h8-11,13H,5-7,12H2,1-4H3,(H,28,29)
Standard InChI Key: IEAUISSAHDPODS-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: 501.51 | Molecular Weight (Monoisotopic): 501.2100 | AlogP: 4.39 | #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: 13.69 | CX Basic pKa: 2.58 | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: -0.75 |
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):