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ID: ALA4874455
Max Phase: Preclinical
Molecular Formula: C21H19N3O3
Molecular Weight: 361.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2n[nH]c3ncc(-c4ccc(OC)c(OC)c4)cc23)cc1
Standard InChI: InChI=1S/C21H19N3O3/c1-25-16-7-4-13(5-8-16)20-17-10-15(12-22-21(17)24-23-20)14-6-9-18(26-2)19(11-14)27-3/h4-12H,1-3H3,(H,22,23,24)
Standard InChI Key: XJAODSOFFLOIKC-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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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: 361.40 | Molecular Weight (Monoisotopic): 361.1426 | AlogP: 4.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.85 | CX Basic pKa: 1.91 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -0.73 |
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):