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ID: ALA2037363
Max Phase: Preclinical
Molecular Formula: C10H18N2O2S
Molecular Weight: 230.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1sc(=O)n(CCCC)c1=O
Standard InChI: InChI=1S/C10H18N2O2S/c1-3-5-7-11-9(13)12(8-6-4-2)15-10(11)14/h3-8H2,1-2H3
Standard InChI Key: WXPYTMMRDMUNOR-UHFFFAOYSA-N
Associated Targets(Human)
Regulator of G-protein signaling 4 13867 Activities
Regulator of G-protein signaling 8 45 Activities
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Associated Targets(non-human)
Sortase A 641 Activities
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Staphylococcus aureus 210822 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: 230.33 | Molecular Weight (Monoisotopic): 230.1089 | AlogP: 1.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.00 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.75 | Np Likeness Score: -0.66 |
References
| 1. Turner EM, Blazer LL, Neubig RR, Husbands SM.. (2012) Small Molecule Inhibitors of Regulator of G Protein Signalling (RGS) Proteins., 3 (2): [PMID:22368763] [10.1021/ml200263y] |
| 2. Yang T, Zhang T, Guan XN, Dong Z, Lan L, Yang S, Yang CG.. (2020) Tideglusib and Its Analogues As Inhibitors of Staphylococcus aureus SrtA., 63 (15): [PMID:32639734] [10.1021/acs.jmedchem.0c00803] |
Source
Source(1):