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ID: ALA4872136
Max Phase: Preclinical
Molecular Formula: C21H18N4O2
Molecular Weight: 358.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2n[nH]c3ncc(-c4ccc(NC(C)=O)cc4)cc23)cc1
Standard InChI: InChI=1S/C21H18N4O2/c1-13(26)23-17-7-3-14(4-8-17)16-11-19-20(24-25-21(19)22-12-16)15-5-9-18(27-2)10-6-15/h3-12H,1-2H3,(H,23,26)(H,22,24,25)
Standard InChI Key: PVMYRLVGSWLCSL-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: 358.40 | Molecular Weight (Monoisotopic): 358.1430 | AlogP: 4.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.86 | CX Basic pKa: 1.91 | CX LogP: 3.21 | CX LogD: 3.20 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -1.20 |
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):