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ID: ALA4874497
Max Phase: Preclinical
Molecular Formula: C26H22N4O2
Molecular Weight: 422.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2n[nH]c3ncc(Nc4cccc(OCc5ccccc5)c4)cc23)cc1
Standard InChI: InChI=1S/C26H22N4O2/c1-31-22-12-10-19(11-13-22)25-24-15-21(16-27-26(24)30-29-25)28-20-8-5-9-23(14-20)32-17-18-6-3-2-4-7-18/h2-16,28H,17H2,1H3,(H,27,29,30)
Standard InChI Key: ABMAOGVUUQCYHD-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: 422.49 | Molecular Weight (Monoisotopic): 422.1743 | AlogP: 5.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 1.84 | CX LogP: 5.33 | CX LogD: 5.33 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -1.28 |
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):