ID: ALA3808751
Chembl Id: CHEMBL3808751
PubChem CID: 13039563
Max Phase: Preclinical
Molecular Formula: C8H8O2S
Molecular Weight: 168.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@@H](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)/t7-/m0/s1
Standard InChI Key: QYIGFZOHYGYBLX-ZETCQYMHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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. Zhai L, Zhang YL, Kang JS, Oelschlaeger P, Xiao L, Nie SS, Yang KW.. (2016) Triazolylthioacetamide: A Valid Scaffold for the Development of New Delhi Metallo-β-Lactmase-1 (NDM-1) Inhibitors., 7 (4): [PMID:27096051] [10.1021/acsmedchemlett.5b00495] |
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