ID: ALA347707
Chembl Id: CHEMBL347707
PubChem CID: 15035341
Max Phase: Preclinical
Molecular Formula: C14H15NO5
Molecular Weight: 277.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@H]1C(=O)N(C(C)=O)[C@H]1Oc1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C14H15NO5/c1-3-11-12(17)15(8(2)16)13(11)20-10-6-4-9(5-7-10)14(18)19/h4-7,11,13H,3H2,1-2H3,(H,18,19)/t11-,13+/m1/s1
Standard InChI Key: NFZUMLCLHIGFJH-YPMHNXCESA-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: 277.28 | Molecular Weight (Monoisotopic): 277.0950 | AlogP: 1.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.91 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.34 | CX Basic pKa: ┄ | CX LogP: 1.74 | CX LogD: -1.20 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: 0.21 |
| 1. Hagmann WK, Thompson KR, Shah SK, Finke PE, Ashe BM, Weston H, Maycock AL, Doherty JB. (1992) The effect of N-acyl substituents on the stability of monocyclic -lactam inhibitors of human leukocyte elastase, 2 (7): [10.1016/S0960-894X(00)80390-X] |
| 2. Wu YJ, Meanwell NA.. (2021) Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design., 64 (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790] |
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