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ID: ALA4872950
Max Phase: Preclinical
Molecular Formula: C19H15N5O2
Molecular Weight: 345.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)Nc1ccc(-c2cnc3[nH]nc(-c4ccc(O)cc4)c3c2)cc1
Standard InChI: InChI=1S/C19H15N5O2/c20-19(26)22-14-5-1-11(2-6-14)13-9-16-17(23-24-18(16)21-10-13)12-3-7-15(25)8-4-12/h1-10,25H,(H3,20,22,26)(H,21,23,24)
Standard InChI Key: JTMAMGUAICBCGY-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: 345.36 | Molecular Weight (Monoisotopic): 345.1226 | AlogP: 3.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 116.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.27 | CX Basic pKa: 1.91 | CX LogP: 2.73 | CX LogD: 2.72 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: -1.08 |
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):