| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2037537
Max Phase: Preclinical
Molecular Formula: C22H26N2O3
Molecular Weight: 366.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1
Standard InChI: InChI=1S/C22H26N2O3/c1-16-11-13-18(14-12-16)27-15-21(25)24-20-10-6-5-9-19(20)22(26)23-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,23,26)(H,24,25)
Standard InChI Key: BETSYXNPFBBDTF-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: 366.46 | Molecular Weight (Monoisotopic): 366.1943 | AlogP: 4.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.06 | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.81 | Np Likeness Score: -1.53 |
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):