ID: ALA3586475
Chembl Id: CHEMBL3586475
PubChem CID: 122180361
Max Phase: Preclinical
Molecular Formula: C11H13NO4S2
Molecular Weight: 287.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
Standard InChI: InChI=1S/C11H13NO4S2/c1-7(11(16)18-6-10(14)15)12-9(13)5-8-3-2-4-17-8/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
Standard InChI Key: OCVJURWQZYDKHB-ZETCQYMHSA-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: 287.36 | Molecular Weight (Monoisotopic): 287.0286 | AlogP: 1.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.29 | CX Basic pKa: ┄ | CX LogP: 1.05 | CX LogD: -1.91 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -1.54 |
| 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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