ID: ALA495199
Chembl Id: CHEMBL495199
PubChem CID: 44573463
Max Phase: Preclinical
Molecular Formula: C11H11N2NaO6S
Molecular Weight: 300.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC=O)[C@H]2SC1.[Na+]
Standard InChI: InChI=1S/C11H12N2O6S.Na/c1-5(15)19-2-6-3-20-10-7(12-4-14)9(16)13(10)8(6)11(17)18;/h4,7,10H,2-3H2,1H3,(H,12,14)(H,17,18);/q;+1/p-1/t7-,10-;/m1./s1
Standard InChI Key: QEQIVDRNDGHFKH-YZUKSGEXSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 300.29 | Molecular Weight (Monoisotopic): 300.0416 | AlogP: -1.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.01 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.42 | CX Basic pKa: ┄ | CX LogP: -1.78 | CX LogD: -5.18 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.38 | Np Likeness Score: 0.82 |
| 1. Ganta SR, Perumal S, Pagadala SR, Samuelsen O, Spencer J, Pratt RF, Buynak JD.. (2009) Approaches to the simultaneous inactivation of metallo- and serine-beta-lactamases., 19 (6): [PMID:19243936] [10.1016/j.bmcl.2009.02.018] |
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