| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2037534
Max Phase: Preclinical
Molecular Formula: C17H17ClN2O5
Molecular Weight: 364.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCC(=O)NNC(=O)c2ccc(O)cc2O)cc(C)c1Cl
Standard InChI: InChI=1S/C17H17ClN2O5/c1-9-5-12(6-10(2)16(9)18)25-8-15(23)19-20-17(24)13-4-3-11(21)7-14(13)22/h3-7,21-22H,8H2,1-2H3,(H,19,23)(H,20,24)
Standard InChI Key: KEWXZNSKWNWZTN-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: 364.79 | Molecular Weight (Monoisotopic): 364.0826 | AlogP: 2.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.92 | CX Basic pKa: | CX LogP: 3.43 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.06 |
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):