| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2037535
Max Phase: Preclinical
Molecular Formula: C30H30N4O6
Molecular Weight: 542.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCC(=O)NNC(=O)COc1ccc2ccccc2c1)NNC(=O)COc1ccc2ccccc2c1
Standard InChI: InChI=1S/C30H30N4O6/c35-27(31-33-29(37)19-39-25-15-13-21-7-1-3-9-23(21)17-25)11-5-6-12-28(36)32-34-30(38)20-40-26-16-14-22-8-2-4-10-24(22)18-26/h1-4,7-10,13-18H,5-6,11-12,19-20H2,(H,31,35)(H,32,36)(H,33,37)(H,34,38)
Standard InChI Key: CXBNDFGMIJMPLS-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: 542.59 | Molecular Weight (Monoisotopic): 542.2165 | AlogP: 3.31 | #Rotatable Bonds: 11 |
| Polar Surface Area: 134.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.03 | CX Basic pKa: | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.17 | Np Likeness Score: -0.62 |
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):