ID: ALA1160426
Chembl Id: CHEMBL1160426
PubChem CID: 44313452
Max Phase: Preclinical
Molecular Formula: C13H15NO4S
Molecular Weight: 281.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](SC(=O)CNC(=O)Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C13H15NO4S/c1-9(13(17)18)19-12(16)8-14-11(15)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)(H,17,18)/t9-/m1/s1
Standard InChI Key: BEDYRCUKRGSWKZ-SECBINFHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 281.33 | Molecular Weight (Monoisotopic): 281.0722 | AlogP: 1.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.69 | CX Basic pKa: ┄ | CX LogP: 1.14 | CX LogD: -2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.81 | Np Likeness Score: -0.79 |
| 1. Xu Y, Pratt R. (1994) -lactam-recognizing enzymes exhibit different structural specificity in acyclic amide and ester substrates: a starting point in -lactamase evolution?, 4 (19): [10.1016/0960-894X(94)85027-5] |
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