ID: ALA3586476
Chembl Id: CHEMBL3586476
PubChem CID: 122180362
Max Phase: Preclinical
Molecular Formula: C13H17NO4S2
Molecular Weight: 315.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
Standard InChI: InChI=1S/C13H17NO4S2/c1-8(2)12(13(18)20-7-11(16)17)14-10(15)6-9-4-3-5-19-9/h3-5,8,12H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1
Standard InChI Key: LEFKJZFEUFCKPD-LBPRGKRZSA-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: 315.42 | Molecular Weight (Monoisotopic): 315.0599 | AlogP: 1.78 | #Rotatable Bonds: 7 |
| 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: 4.47 | CX Basic pKa: ┄ | CX LogP: 1.94 | CX LogD: -0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -1.36 |
| 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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