ID: ALA191010
Chembl Id: CHEMBL191010
PubChem CID: 5276671
Max Phase: Preclinical
Molecular Formula: C17H20N2O4
Molecular Weight: 316.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CCc1ccc(Cn2cc(C)c(=O)[nH]c2=O)cc1
Standard InChI: InChI=1S/C17H20N2O4/c1-3-23-15(20)9-8-13-4-6-14(7-5-13)11-19-10-12(2)16(21)18-17(19)22/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,21,22)
Standard InChI Key: VXMNBIKLGAKBQX-UHFFFAOYSA-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: 316.36 | Molecular Weight (Monoisotopic): 316.1423 | AlogP: 1.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.31 | CX Basic pKa: ┄ | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -0.65 |
| 1. Douguet D, Munier-Lehmann H, Labesse G, Pochet S.. (2005) LEA3D: a computer-aided ligand design for structure-based drug design., 48 (7): [PMID:15801836] [10.1021/jm0492296] |
| 2. (2008) Aryl, Pyrimidyl Compounds, Pharmaceutical Compositions Comprising them, Their Use as Antimicrobial Agents, |
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