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ID: ALA2005216
Max Phase: Preclinical
Molecular Formula: C18H21ClN6O2S
Molecular Weight: 420.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)NC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
Standard InChI: InChI=1S/C18H21ClN6O2S/c1-28(26,27)25-12-6-4-11(5-7-12)22-16-9-15(19)23-18(24-16)14-10-21-17-13(14)3-2-8-20-17/h2-3,8-12,25H,4-7H2,1H3,(H,20,21)(H,22,23,24)
Standard InChI Key: LACOMQAWPSFXQC-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity protein kinase CLK2 3942 Activities
Tyrosine-protein kinase SYK 7372 Activities
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Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Serine/threonine-protein kinase 17A 1791 Activities
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Rho-associated protein kinase 2 6206 Activities
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Serine/threonine-protein kinase PRKX 2278 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Cyclin-dependent kinase 5 3021 Activities
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Misshapen-like kinase 1 2339 Activities
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Death-associated protein kinase 3 2108 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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Mitogen-activated protein kinase kinase kinase kinase 2 2692 Activities
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Casein kinase I alpha 2581 Activities
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Protein kinase C nu 2315 Activities
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Cell division cycle 7-related protein kinase 1385 Activities
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Maternal embryonic leucine zipper kinase 3491 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Protein kinase N2 1991 Activities
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Homeodomain-interacting protein kinase 2 1644 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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CaM kinase II delta 2813 Activities
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Cell division protein kinase 8 1536 Activities
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Cyclin-dependent kinase 7 1512 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Rho-associated protein kinase 1 4723 Activities
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Cyclin-dependent kinase 9 2495 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Mitogen-activated protein kinase kinase kinase kinase 5 1523 Activities
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Dual specificity protein kinase CLK4 4053 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: 420.93 | Molecular Weight (Monoisotopic): 420.1135 | AlogP: 2.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.70 | CX Basic pKa: 3.51 | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):