ID: ALA3586477
Chembl Id: CHEMBL3586477
PubChem CID: 122180363
Max Phase: Preclinical
Molecular Formula: C14H19NO4S2
Molecular Weight: 329.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
Standard InChI: InChI=1S/C14H19NO4S2/c1-9(2)6-11(14(19)21-8-13(17)18)15-12(16)7-10-4-3-5-20-10/h3-5,9,11H,6-8H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1
Standard InChI Key: ZOHLMJUQNWLYCR-NSHDSACASA-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: 329.44 | Molecular Weight (Monoisotopic): 329.0756 | AlogP: 2.17 | #Rotatable Bonds: 8 |
| 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: 4.54 | CX Basic pKa: ┄ | CX LogP: 2.31 | CX LogD: -0.47 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -1.12 |
| 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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