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ID: ALA4548200
Max Phase: Preclinical
Molecular Formula: C20H21N5O3S
Molecular Weight: 411.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cnc(Nc2cc(C)ccn2)cc1Nc1ccccc1S(C)(=O)=O
Standard InChI: InChI=1S/C20H21N5O3S/c1-13-8-9-22-18(10-13)25-19-11-16(14(12-23-19)20(26)21-2)24-15-6-4-5-7-17(15)29(3,27)28/h4-12H,1-3H3,(H,21,26)(H2,22,23,24,25)
Standard InChI Key: YDUZSNLTYAVFJN-UHFFFAOYSA-N
Associated Targets(Human)
JAK2/TYK2 54 Activities
JAK1/TYK2 259 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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Stem cell growth factor receptor 10667 Activities
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HERG 29587 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: 411.49 | Molecular Weight (Monoisotopic): 411.1365 | AlogP: 3.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.01 | CX Basic pKa: 5.94 | CX LogP: 3.33 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.40 |
References
| 1. Moslin R, Zhang Y, Wrobleski ST, Lin S, Mertzman M, Spergel S, Tokarski JS, Strnad J, Gillooly K, McIntyre KW, Zupa-Fernandez A, Cheng L, Sun H, Chaudhry C, Huang C, D'Arienzo C, Heimrich E, Yang X, Muckelbauer JK, Chang C, Tredup J, Mulligan D, Xie D, Aranibar N, Chiney M, Burke JR, Lombardo L, Carter PH, Weinstein DS.. (2019) Identification of N-Methyl Nicotinamide and N-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2)., 62 (20): [PMID:31314518] [10.1021/acs.jmedchem.9b00443] |
Source
Source(1):