| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4550922
Max Phase: Preclinical
Molecular Formula: C12H14N2O6S
Molecular Weight: 314.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12
Standard InChI: InChI=1S/C12H14N2O6S/c1-5(15)13-8-10(17)14-9(12(18)19)7(3-20-6(2)16)4-21-11(8)14/h8,11H,3-4H2,1-2H3,(H,13,15)(H,18,19)/t8-,11-/m1/s1
Standard InChI Key: XZWUXKVIZOHFTC-LDYMZIIASA-N
Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
Escherichia coli 133304 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: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 314.32 | Molecular Weight (Monoisotopic): 314.0573 | AlogP: -0.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.01 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.50 | CX Basic pKa: | CX LogP: -1.73 | CX LogD: -5.11 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: 0.57 |
References
| 1. Evans LE, Krishna A, Ma Y, Webb TE, Marshall DC, Tooke CL, Spencer J, Clarke TB, Armstrong A, Edwards AM.. (2019) Exploitation of Antibiotic Resistance as a Novel Drug Target: Development of a β-Lactamase-Activated Antibacterial Prodrug., 62 (9): [PMID:31009558] [10.1021/acs.jmedchem.8b01923] |
Source
Source(1):