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ID: ALA5198580
Max Phase: Preclinical
Molecular Formula: C23H28N6O2
Molecular Weight: 420.52
Associated Items:
Representations
Canonical SMILES: N#CCC(=O)N1CCC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)CC1
Standard InChI: InChI=1S/C23H28N6O2/c24-13-8-20(30)28-14-11-23(12-15-28)9-6-16(7-10-23)18-2-1-3-19-25-22(27-29(18)19)26-21(31)17-4-5-17/h1-3,16-17H,4-12,14-15H2,(H,26,27,31)
Standard InChI Key: FZWPVTYWIZWDOF-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase JAK1 8569 Activities
Tyrosine-protein kinase JAK2 12915 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 420.52 | Molecular Weight (Monoisotopic): 420.2274 | AlogP: 3.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.82 | Np Likeness Score: -1.37 |
References
| 1. Zhou S, Mao W, Su Y, Zheng X, Qian W, Shen M, Shan N, Li Y, Wang D, Wu S, Sun T, Mu L.. (2022) Identification of TUL01101: A Novel Potent and Selective JAK1 Inhibitor for the Treatment of Rheumatoid Arthritis., 65 (24.0): [PMID:36512734] [10.1021/acs.jmedchem.2c01550] |
Source
Source(1):