ID: ALA3586478
Chembl Id: CHEMBL3586478
PubChem CID: 122180364
Max Phase: Preclinical
Molecular Formula: C13H17NO4S3
Molecular Weight: 347.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSCC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
Standard InChI: InChI=1S/C13H17NO4S3/c1-19-6-4-10(13(18)21-8-12(16)17)14-11(15)7-9-3-2-5-20-9/h2-3,5,10H,4,6-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
Standard InChI Key: NZHCYWWTEYUPNE-JTQLQIEISA-N
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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: 347.48 | Molecular Weight (Monoisotopic): 347.0320 | AlogP: 1.87 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.46 | CX Basic pKa: ┄ | CX LogP: 1.71 | CX LogD: -1.14 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: -1.46 |
| 1. Liu XL, Shi Y, Kang JS, Oelschlaeger P, Yang KW.. (2015) Amino Acid Thioester Derivatives: A Highly Promising Scaffold for the Development of Metallo-β-lactamase L1 Inhibitors., 6 (6): [PMID:26101570] [10.1021/acsmedchemlett.5b00098] |
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