| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA492984
Max Phase: Preclinical
Molecular Formula: C10H9N2NaO8S
Molecular Weight: 318.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=N/O)[C@H]2S(=O)(=O)C1.[Na+]
Standard InChI: InChI=1S/C10H10N2O8S.Na/c1-4(13)20-2-5-3-21(18,19)9-6(11-17)8(14)12(9)7(5)10(15)16;/h9,17H,2-3H2,1H3,(H,15,16);/q;+1/p-1/b11-6-;/t9-;/m1./s1
Standard InChI Key: WEJQFCRPSXMCPN-BUNZPAOGSA-M
Associated Targets(non-human)
Beta-lactamase 730 Activities
Beta-lactamase TEM 67 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 318.26 | Molecular Weight (Monoisotopic): 318.0158 | AlogP: -1.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 150.64 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.93 | CX Basic pKa: | CX LogP: -2.01 | CX LogD: -5.50 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.27 | Np Likeness Score: 0.26 |
References
| 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] |
Source
Source(1):