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ID: ALA5197776
Max Phase: Preclinical
Molecular Formula: C21H23F2N5O2
Molecular Weight: 415.44
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2cccc([C@H]3CCC4(C3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
Standard InChI: InChI=1S/C21H23F2N5O2/c22-21(23)9-14(21)18(30)27-10-20(11-27)7-6-13(8-20)15-2-1-3-16-24-19(26-28(15)16)25-17(29)12-4-5-12/h1-3,12-14H,4-11H2,(H,25,26,29)/t13-,14-/m0/s1
Standard InChI Key: SOKYMLHPKZYWKI-KBPBESRZSA-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: 415.44 | Molecular Weight (Monoisotopic): 415.1820 | AlogP: 2.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.96 | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.83 | Np Likeness Score: -0.93 |
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):