| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2037536
Max Phase: Preclinical
Molecular Formula: C25H34N2O4
Molecular Weight: 426.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C(=O)NCCCCCCCNC(=O)c2ccc(OCC)cc2)cc1
Standard InChI: InChI=1S/C25H34N2O4/c1-3-30-22-14-10-20(11-15-22)24(28)26-18-8-6-5-7-9-19-27-25(29)21-12-16-23(17-13-21)31-4-2/h10-17H,3-9,18-19H2,1-2H3,(H,26,28)(H,27,29)
Standard InChI Key: UZMUFVNEDQLLEN-UHFFFAOYSA-N
Associated Targets(non-human)
Xanthomonas oryzae pv. oryzae 79 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 426.56 | Molecular Weight (Monoisotopic): 426.2519 | AlogP: 4.59 | #Rotatable Bonds: 14 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -0.59 |
References
| 1. Min J, Lin D, Zhang Q, Zhang J, Yu Z.. (2012) Structure-based virtual screening of novel inhibitors of the uridyltransferase activity of Xanthomonas oryzae pv. oryzae GlmU., 53 [PMID:22521370] [10.1016/j.ejmech.2012.03.051] |
Source
Source(1):