ID: ALA1160425
Chembl Id: CHEMBL1160425
PubChem CID: 44313450
Max Phase: Preclinical
Molecular Formula: C14H17NO5
Molecular Weight: 279.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](NC(=O)Cc1ccccc1)C(=O)O[C@H](C)C(=O)O
Standard InChI: InChI=1S/C14H17NO5/c1-9(14(19)20-10(2)13(17)18)15-12(16)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+/m0/s1
Standard InChI Key: UKHVTLBFZDBDBY-VHSXEESVSA-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: 279.29 | Molecular Weight (Monoisotopic): 279.1107 | AlogP: 0.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.56 | CX Basic pKa: ┄ | CX LogP: 1.27 | CX LogD: -2.09 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.56 |
| 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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