| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA493923
Max Phase: Preclinical
Molecular Formula: C18H14N2O2S2
Molecular Weight: 354.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC1=C(SCc2ccccc2)SC(c2ccccc2O)NC1=O
Standard InChI: InChI=1S/C18H14N2O2S2/c19-10-14-16(22)20-17(13-8-4-5-9-15(13)21)24-18(14)23-11-12-6-2-1-3-7-12/h1-9,17,21H,11H2,(H,20,22)
Standard InChI Key: CBPDTXHHGBVEIJ-UHFFFAOYSA-N
Associated Targets(Human)
GALK1 Tbio Galactokinase (959 Activities)
TTR Tclin Transthyretin (2847 Activities)
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Associated Targets(non-human)
Vaccinia virus (4609 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ispE 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (6 Activities)
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Escherichia coli (133304 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: 354.46 | Molecular Weight (Monoisotopic): 354.0497 | AlogP: 3.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.02 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 4.05 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -0.60 |
References
| 1. Ciustea M, Silverman JE, Druck Shudofsky AM, Ricciardi RP.. (2008) Identification of non-nucleoside DNA synthesis inhibitors of vaccinia virus by high-throughput screening., 51 (20): [PMID:18808105] [10.1021/jm800366g] |
| 2. Tang M, Odejinmi SI, Allette YM, Vankayalapati H, Lai K.. (2011) Identification of novel small molecule inhibitors of 4-diphosphocytidyl-2-C-methyl-D-erythritol (CDP-ME) kinase of Gram-negative bacteria., 19 (19): [PMID:21903402] [10.1016/j.bmc.2011.08.012] |
| 3. Odejinmi S, Rascon R, Tang M, Vankayalapati H, Lai K.. (2011) Structure-activity analysis and cell-based optimization of human galactokinase inhibitors., 2 (9): [PMID:22125663] [10.1021/ml200131j] |
| 4. (2014) Identification of stabilizers of multimeric proteins, |
| 5. (2013) Galactokinase inhibitors, |
Source
Source(3):