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ID: ALA5196293
Max Phase: Preclinical
Molecular Formula: C17H16N6O2S
Molecular Weight: 368.42
Associated Items:
Representations
Canonical SMILES: Cc1c(-c2ncnc3[nH]ccc23)nnn1Cc1ccc(S(C)(=O)=O)cc1
Standard InChI: InChI=1S/C17H16N6O2S/c1-11-15(16-14-7-8-18-17(14)20-10-19-16)21-22-23(11)9-12-3-5-13(6-4-12)26(2,24)25/h3-8,10H,9H2,1-2H3,(H,18,19,20)
Standard InChI Key: UFBMAPZTSIWVMP-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: 368.42 | Molecular Weight (Monoisotopic): 368.1055 | AlogP: 1.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.67 | CX Basic pKa: 0.84 | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.63 |
References
| 1. Kim W, Lee SM, Jeong PH, Jung JH, Kim YC.. (2022) Synthesis and structure-activity relationship studies of 1,5-isomers of triazole-pyrrolopyrimidine as selective Janus kinase 1 (JAK1) inhibitors., 55 [PMID:34774741] [10.1016/j.bmcl.2021.128451] |
Source
Source(1):