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ID: ALA584591
Max Phase: Preclinical
Molecular Formula: C10H11NO3S
Molecular Weight: 225.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H]1CSC(c2ccc(O)cc2)N1
Standard InChI: InChI=1S/C10H11NO3S/c12-7-3-1-6(2-4-7)9-11-8(5-15-9)10(13)14/h1-4,8-9,11-12H,5H2,(H,13,14)/t8-,9?/m0/s1
Standard InChI Key: TWPYJYQNZHPNGQ-IENPIDJESA-N
Associated Targets(non-human)
Bacillus subtilis 32866 Activities
Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Tartrate-resistant acid phosphatase type 5 16 Activities
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Molecule Features
| Natural Product: Yes | 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: 225.27 | Molecular Weight (Monoisotopic): 225.0460 | AlogP: 1.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.56 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.60 | CX Basic pKa: 6.49 | CX LogP: -0.81 | CX LogD: -1.60 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: 0.34 |
References
| 1. Song ZC, Ma GY, Lv PC, Li HQ, Xiao ZP, Zhu HL.. (2009) Synthesis, structure and structure-activity relationship analysis of 3-tert-butoxycarbonyl-2-arylthiazolidine-4-carboxylic acid derivatives as potential antibacterial agents., 44 (10): [PMID:19423200] [10.1016/j.ejmech.2009.04.014] |
| 2. Hussein WM, Feder D, Schenk G, Guddat LW, McGeary RP.. (2018) Purple acid phosphatase inhibitors as leads for osteoporosis chemotherapeutics., 157 [PMID:30107365] [10.1016/j.ejmech.2018.08.004] |
Source
Source(1):