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ID: ALA4875758
Max Phase: Preclinical
Molecular Formula: C20H16N4O3
Molecular Weight: 360.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(-c2n[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)c1
Standard InChI: InChI=1S/C20H16N4O3/c1-11(25)22-15-4-2-3-13(7-15)19-16-8-14(10-21-20(16)24-23-19)12-5-6-17(26)18(27)9-12/h2-10,26-27H,1H3,(H,22,25)(H,21,23,24)
Standard InChI Key: LEHDQJMFXABVJA-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: 360.37 | Molecular Weight (Monoisotopic): 360.1222 | AlogP: 3.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.14 | CX Basic pKa: 1.82 | CX LogP: 2.76 | CX LogD: 2.75 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -0.94 |
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):