| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4543984
Max Phase: Preclinical
Molecular Formula: C22H20FN7O3
Molecular Weight: 449.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2nnco2)c1OC
Standard InChI: InChI=1S/C22H20FN7O3/c1-12-7-18(26-10-15(12)23)29-19-8-17(14(9-25-19)21(31)24-2)28-16-6-4-5-13(20(16)32-3)22-30-27-11-33-22/h4-11H,1-3H3,(H,24,31)(H2,25,26,28,29)
Standard InChI Key: VICBYAZWSYIJBT-UHFFFAOYSA-N
Associated Targets(Human)
JAK1/TYK2 259 Activities
Tyrosine-protein kinase TYK2 5029 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Non-receptor tyrosine-protein kinase TYK2 29 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 449.45 | Molecular Weight (Monoisotopic): 449.1612 | AlogP: 3.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.09 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 6.91 | CX LogP: 3.49 | CX LogD: 3.47 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -1.30 |
References
| 1. Wrobleski ST, Moslin R, Lin S, Zhang Y, Spergel S, Kempson J, Tokarski JS, Strnad J, Zupa-Fernandez A, Cheng L, Shuster D, Gillooly K, Yang X, Heimrich E, McIntyre KW, Chaudhry C, Khan J, Ruzanov M, Tredup J, Mulligan D, Xie D, Sun H, Huang C, D'Arienzo C, Aranibar N, Chiney M, Chimalakonda A, Pitts WJ, Lombardo L, Carter PH, Burke JR, Weinstein DS.. (2019) Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165., 62 (20): [PMID:31318208] [10.1021/acs.jmedchem.9b00444] |
Source
Source(1):