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ID: ALA5186471
Max Phase: Preclinical
Molecular Formula: C15H16N4S
Molecular Weight: 284.39
Associated Items:
Representations
Canonical SMILES: CCCCSc1ncc2cc3cnccc3c(N)c2n1
Standard InChI: InChI=1S/C15H16N4S/c1-2-3-6-20-15-18-9-11-7-10-8-17-5-4-12(10)13(16)14(11)19-15/h4-5,7-9H,2-3,6,16H2,1H3
Standard InChI Key: XWYKVILJTNLKBI-UHFFFAOYSA-N
Associated Targets(Human)
CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)
HASPIN Tchem Serine/threonine-protein kinase haspin (906 Activities)
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CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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CSNK1E Tclin Casein kinase I epsilon (1412 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
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Associated Targets(non-human)
Clk1 Dual specificity protein kinase CLK1 (404 Activities)
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Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 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: 284.39 | Molecular Weight (Monoisotopic): 284.1096 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.70 | CX LogP: 2.90 | CX LogD: 2.89 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.26 | Np Likeness Score: -0.96 |
References
| 1. Zeinyeh W, Esvan YJ, Josselin B, Defois M, Baratte B, Knapp S, Chaikuad A, Anizon F, Giraud F, Ruchaud S, Moreau P.. (2022) Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity., 236 [PMID:35447555] [10.1016/j.ejmech.2022.114369] |
Source
Source(1):