ID: ALA492985
Chembl Id: CHEMBL492985
PubChem CID: 44573497
Max Phase: Preclinical
Molecular Formula: C8H7N2NaO6S
Molecular Weight: 260.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(C(=O)[O-])N2C(=O)/C(=N/O)[C@H]2S(=O)(=O)C1.[Na+]
Standard InChI: InChI=1S/C8H8N2O6S.Na/c1-3-2-17(15,16)7-4(9-14)6(11)10(7)5(3)8(12)13;/h7,14H,2H2,1H3,(H,12,13);/q;+1/p-1/b9-4-;/t7-;/m1./s1
Standard InChI Key: OISKMYQBHPFWII-QTGRQPAOSA-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: 260.23 | Molecular Weight (Monoisotopic): 260.0103 | AlogP: -1.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 124.34 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.94 | CX Basic pKa: ┄ | CX LogP: -1.17 | CX LogD: -4.66 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.35 | Np Likeness Score: -0.13 |
| 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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