ID: ALA3765765
Chembl Id: CHEMBL3765765
PubChem CID: 127038194
Max Phase: Preclinical
Molecular Formula: C14H15NO4
Molecular Weight: 261.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1=C(OCc2ccccc2)C(=O)NC1
Standard InChI: InChI=1S/C14H15NO4/c1-2-18-14(17)11-8-15-13(16)12(11)19-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,15,16)
Standard InChI Key: GOLVXMINNOJNRM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 261.28 | Molecular Weight (Monoisotopic): 261.1001 | AlogP: 1.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.45 | CX Basic pKa: | CX LogP: 1.06 | CX LogD: 1.06 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.81 | Np Likeness Score: -0.21 |
| 1. Dhavan AA, Ionescu AC, Kaduskar RD, Brambilla E, Dallavalle S, Varoni EM, Iriti M.. (2016) Antibacterial and antifungal activities of 2,3-pyrrolidinedione derivatives against oral pathogens., 26 (5): [PMID:26860735] [10.1016/j.bmcl.2016.01.082] |
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