| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2037532
Max Phase: Preclinical
Molecular Formula: C27H27BrN4O3
Molecular Weight: 535.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2cc(O)ccc2Br)cc1
Standard InChI: InChI=1S/C27H27BrN4O3/c1-3-32(4-2)22-12-10-19(11-13-22)16-25(30-26(34)20-8-6-5-7-9-20)27(35)31-29-18-21-17-23(33)14-15-24(21)28/h5-18,33H,3-4H2,1-2H3,(H,30,34)(H,31,35)/b25-16-,29-18+
Standard InChI Key: MXXRWDUEPYHTHT-NVRFOXTESA-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: 535.44 | Molecular Weight (Monoisotopic): 534.1267 | AlogP: 4.92 | #Rotatable Bonds: 9 |
| Polar Surface Area: 94.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.77 | CX Basic pKa: 5.39 | CX LogP: 5.27 | CX LogD: 5.25 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.21 | Np Likeness Score: -1.30 |
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):