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ID: ALA495027
Max Phase: Preclinical
Molecular Formula: C10H11N2NaO6S
Molecular Weight: 288.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NO)[C@H]2SC1.[Na+]
Standard InChI: InChI=1S/C10H12N2O6S.Na/c1-4(13)18-2-5-3-19-9-6(11-17)8(14)12(9)7(5)10(15)16;/h6,9,11,17H,2-3H2,1H3,(H,15,16);/q;+1/p-1/t6-,9-;/m1./s1
Standard InChI Key: RSUDFKZNLRUZNT-SOWVLMPRSA-M
Associated Targets(non-human)
Beta-lactamase 730 Activities
Beta-lactamase TEM 67 Activities
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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 |
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Properties
| Molecular Weight: 288.28 | Molecular Weight (Monoisotopic): 288.0416 | AlogP: -0.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.17 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.51 | CX Basic pKa: 2.35 | CX LogP: -1.70 | CX LogD: -4.84 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.35 | Np Likeness Score: 0.67 |
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):