ID: ALA3234727
Chembl Id: CHEMBL3234727
Cas Number: 4695-09-4
PubChem CID: 10464709
Max Phase: Preclinical
Molecular Formula: C8H8O2S
Molecular Weight: 168.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C(S)c1ccccc1
Standard InChI: InChI=1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)
Standard InChI Key: QYIGFZOHYGYBLX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 168.22 | Molecular Weight (Monoisotopic): 168.0245 | AlogP: 1.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.18 | CX Basic pKa: ┄ | CX LogP: 1.94 | CX LogD: -1.11 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.66 | Np Likeness Score: -0.09 |
| 1. McGeary RP, Schenk G, Guddat LW.. (2014) The applications of binuclear metallohydrolases in medicine: recent advances in the design and development of novel drug leads for purple acid phosphatases, metallo-β-lactamases and arginases., 76 [PMID:24583353] [10.1016/j.ejmech.2014.02.008] |
| 2. Zhang D, Markoulides MS, Stepanovs D, Rydzik AM, El-Hussein A, Bon C, Kamps JJAG, Umland KD, Collins PM, Cahill ST, Wang DY, von Delft F, Brem J, McDonough MA, Schofield CJ.. (2018) Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-β-lactamases., 26 (11): [PMID:29655609] [10.1016/j.bmc.2018.02.043] |
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