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ID: ALA4586284
Max Phase: Preclinical
Molecular Formula: C18H17ClN2O4S2
Molecular Weight: 424.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc2nc(NC(=O)CCCOc3ccc(Cl)cc3)sc2c1
Standard InChI: InChI=1S/C18H17ClN2O4S2/c1-27(23,24)14-8-9-15-16(11-14)26-18(20-15)21-17(22)3-2-10-25-13-6-4-12(19)5-7-13/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)
Standard InChI Key: KWWWKTVOBKBUFS-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase TAO2 964 Activities
Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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MAP kinase p38 1586 Activities
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Associated Targets(non-human)
Serine/threonine-protein kinase TAO2 71 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 424.93 | Molecular Weight (Monoisotopic): 424.0318 | AlogP: 4.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.92 | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -2.36 |
References
| 1. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ.. (2016) Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening., 26 (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016] |
Source
Source(1):