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ID: ALA2004072
Max Phase: Preclinical
Molecular Formula: C15H10FNO2S
Molecular Weight: 287.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2c(-c3cccc(F)c3)cncc2s1
Standard InChI: InChI=1S/C15H10FNO2S/c1-19-15(18)13-6-11-12(7-17-8-14(11)20-13)9-3-2-4-10(16)5-9/h2-8H,1H3
Standard InChI Key: KYUYCTKUEHJRCI-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PLK3 1916 Activities
Serine/threonine-protein kinase MRCK-A 2525 Activities
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Serine/threonine-protein kinase AKT3 3157 Activities
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Protein kinase C zeta 2414 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Protein kinase C delta 2953 Activities
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MAP kinase p38 delta 2605 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Rho-associated protein kinase 2 6206 Activities
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LIM domain kinase 1 2329 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Serine/threonine-protein kinase c-TAK1 2532 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Serine/threonine-protein kinase Sgk2 2068 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Casein kinase I delta 4546 Activities
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MAP kinase ERK2 25055 Activities
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Glycogen synthase kinase-3 alpha 3764 Activities
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Cyclin-dependent kinase 5 3021 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Serine/threonine-protein kinase PAK 1 2601 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Protein kinase C gamma 2471 Activities
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MAP kinase-activated protein kinase 3 2212 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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MAP/microtubule affinity-regulating kinase 2 2524 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Cyclin-dependent kinase 1 3927 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Rho-associated protein kinase 1 4723 Activities
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MAP kinase p38 gamma 2776 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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CaM kinase I alpha 1664 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 287.31 | Molecular Weight (Monoisotopic): 287.0416 | AlogP: 3.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.32 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: -1.38 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):