ID: ALA160999
Chembl Id: CHEMBL160999
PubChem CID: 44374272
Max Phase: Preclinical
Molecular Formula: C9H13NO4
Molecular Weight: 199.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@H]1C(=O)N(C(C)=O)[C@H]1OC(C)=O
Standard InChI: InChI=1S/C9H13NO4/c1-4-7-8(13)10(5(2)11)9(7)14-6(3)12/h7,9H,4H2,1-3H3/t7-,9+/m1/s1
Standard InChI Key: HPOLAOSQGKEDSD-APPZFPTMSA-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: 199.21 | Molecular Weight (Monoisotopic): 199.0845 | AlogP: 0.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.18 | CX LogD: 0.18 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.47 | Np Likeness Score: 0.74 |
| 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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