ID: ALA3765117
Chembl Id: CHEMBL3765117
PubChem CID: 127038530
Max Phase: Preclinical
Molecular Formula: C18H28N2O7
Molecular Weight: 384.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1=C(OC)C(=O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1
Standard InChI: InChI=1S/C18H28N2O7/c1-8-26-16(23)11-9-20(15(22)13(11)25-7)14(21)12(10(2)3)19-17(24)27-18(4,5)6/h10,12H,8-9H2,1-7H3,(H,19,24)
Standard InChI Key: SLPRHXCTKXATJK-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 384.43 | Molecular Weight (Monoisotopic): 384.1897 | AlogP: 1.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.85 | CX Basic pKa: | CX LogP: 1.35 | CX LogD: 1.35 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -0.38 |
| 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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