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ID: ALA4871570
Max Phase: Preclinical
Molecular Formula: C22H20N4O3
Molecular Weight: 388.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cnc3[nH]nc(-c4cccc(NC(C)=O)c4)c3c2)cc1OC
Standard InChI: InChI=1S/C22H20N4O3/c1-13(27)24-17-6-4-5-15(9-17)21-18-10-16(12-23-22(18)26-25-21)14-7-8-19(28-2)20(11-14)29-3/h4-12H,1-3H3,(H,24,27)(H,23,25,26)
Standard InChI Key: JOCUCEXJBMSIMH-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: 388.43 | Molecular Weight (Monoisotopic): 388.1535 | AlogP: 4.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.13 | CX Basic pKa: 1.82 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.19 |
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):