| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4875657
Max Phase: Preclinical
Molecular Formula: C21H14F6N4O
Molecular Weight: 452.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2n[nH]c3ncc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc23)cc1
Standard InChI: InChI=1S/C21H14F6N4O/c1-32-16-4-2-11(3-5-16)18-17-9-15(10-28-19(17)31-30-18)29-14-7-12(20(22,23)24)6-13(8-14)21(25,26)27/h2-10,29H,1H3,(H,28,30,31)
Standard InChI Key: ZMJQNEYGXPJOBO-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 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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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: 452.36 | Molecular Weight (Monoisotopic): 452.1072 | AlogP: 6.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 1.84 | CX LogP: 5.52 | CX LogD: 5.52 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -1.26 |
References
| 1. Park A, Hwang J, Lee JY, Heo EJ, Na YJ, Kang S, Jeong KS, Kim KY, Shin SJ, Lee H.. (2021) Synthesis of novel 1H-Pyrazolo[3,4-b]pyridine derivatives as DYRK 1A/1B inhibitors., 47 [PMID:34182093] [10.1016/j.bmcl.2021.128226] |
Source
Source(1):