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ID: ALA5172397
Max Phase: Preclinical
Molecular Formula: C22H25F2N5O2
Molecular Weight: 429.47
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
Standard InChI: InChI=1S/C22H25F2N5O2/c23-22(24)10-15(22)19(31)28-11-21(12-28)8-6-13(7-9-21)16-2-1-3-17-25-20(27-29(16)17)26-18(30)14-4-5-14/h1-3,13-15H,4-12H2,(H,26,27,30)/t15-/m0/s1
Standard InChI Key: ZOUHWHPRPDJDQE-HNNXBMFYSA-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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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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JAK1/JAK2/TYK2 47 Activities
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JAK3/JAK1 270 Activities
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JAK1/TYK2 259 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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ALK tyrosine kinase receptor 7132 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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Tyrosine-protein kinase BMX 1995 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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cAMP-dependent protein kinase (PKA) 929 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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CaM kinase II alpha 1938 Activities
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CDK2/Cyclin A2 2260 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Serine/threonine-protein kinase MAK 252 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Casein kinase I 67 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Ephrin type-A receptor 2 3499 Activities
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Focal adhesion kinase 1 4730 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Pyruvate dehydrogenase kinase isoform 1 2021 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Misshapen-like kinase 1 2339 Activities
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Serine/threonine-protein kinase MST4 1915 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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Serine/threonine-protein kinase PAK 2 1925 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Rattus norvegicus 775804 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: 429.47 | Molecular Weight (Monoisotopic): 429.1976 | AlogP: 3.22 | #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: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.81 | Np Likeness Score: -0.98 |
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):