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ID: ALA4878881
Max Phase: Preclinical
Molecular Formula: C18H13N3O
Molecular Weight: 287.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccc(-c2cnc3[nH]nc(-c4ccccc4)c3c2)cc1
Standard InChI: InChI=1S/C18H13N3O/c22-15-8-6-12(7-9-15)14-10-16-17(13-4-2-1-3-5-13)20-21-18(16)19-11-14/h1-11,22H,(H,19,20,21)
Standard InChI Key: GVQSROMOXGBVJP-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: 287.32 | Molecular Weight (Monoisotopic): 287.1059 | AlogP: 4.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.82 | CX Basic pKa: 1.85 | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -0.72 |
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):