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ID: ALA4518995
Max Phase: Preclinical
Molecular Formula: C15H18N6
Molecular Weight: 282.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nn(CC2CCCC2)nc1-c1ncnc2[nH]ccc12
Standard InChI: InChI=1S/C15H18N6/c1-10-13(14-12-6-7-16-15(12)18-9-17-14)20-21(19-10)8-11-4-2-3-5-11/h6-7,9,11H,2-5,8H2,1H3,(H,16,17,18)
Standard InChI Key: AMQAEOAHHYUBRJ-UHFFFAOYSA-N
Associated Targets(Human)
JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
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JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
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HEL 92.1.7 (74 Activities)
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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: 282.35 | Molecular Weight (Monoisotopic): 282.1593 | AlogP: 2.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.67 | CX Basic pKa: 0.75 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -0.68 |
References
| 1. Lee SM, Yoon KB, Lee HJ, Kim J, Chung YK, Cho WJ, Mukai C, Choi S, Kang KW, Han SY, Ko H, Kim YC.. (2016) The discovery of 2,5-isomers of triazole-pyrrolopyrimidine as selective Janus kinase 2 (JAK2) inhibitors versus JAK1 and JAK3., 24 (21): [PMID:27555284] [10.1016/j.bmc.2016.08.008] |
Source
Source(1):