ID: ALA1161808
Chembl Id: CHEMBL1161808
PubChem CID: 44407553
Max Phase: Preclinical
Molecular Formula: C11H12N2O5S
Molecular Weight: 284.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccccc1)C1CN(S(=O)(=O)O)C1=O
Standard InChI: InChI=1S/C11H12N2O5S/c14-10(12-6-8-4-2-1-3-5-8)9-7-13(11(9)15)19(16,17)18/h1-5,9H,6-7H2,(H,12,14)(H,16,17,18)
Standard InChI Key: DXCYNGTWKNLBQY-UHFFFAOYSA-N
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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: 284.29 | Molecular Weight (Monoisotopic): 284.0467 | AlogP: -0.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.78 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -1.34 | CX Basic pKa: ┄ | CX LogP: -0.39 | CX LogD: -2.77 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.44 | Np Likeness Score: -0.88 |
| 1. Adediran SA, Lohier JF, Cabaret D, Wakselman M, Pratt RF.. (2006) Synthesis and reactivity with beta-lactamases of a monobactam bearing a retro-amide side chain., 16 (4): [PMID:16300942] [10.1016/j.bmcl.2005.11.006] |
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