ID: ALA1160429
Chembl Id: CHEMBL1160429
PubChem CID: 44313467
Max Phase: Preclinical
Molecular Formula: C14H18N2O4
Molecular Weight: 278.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](C)C(=O)O
Standard InChI: InChI=1S/C14H18N2O4/c1-9(13(18)16-10(2)14(19)20)15-12(17)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t9-,10+/m0/s1
Standard InChI Key: ITMCYDJDPJXDON-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: 278.31 | Molecular Weight (Monoisotopic): 278.1267 | AlogP: 0.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.70 | CX Basic pKa: ┄ | CX LogP: 0.54 | CX LogD: -2.77 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.70 | 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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