| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267029
Max Phase: Preclinical
Molecular Formula: C17H12ClN5O2S
Molecular Weight: 385.84
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1nc(Sc2nnc3c(Cl)cccn23)c2ccccc2n1
Standard InChI: InChI=1S/C17H12ClN5O2S/c1-2-25-16(24)13-19-12-8-4-3-6-10(12)15(20-13)26-17-22-21-14-11(18)7-5-9-23(14)17/h3-9H,2H2,1H3
Standard InChI Key: BGTDNGKAHRAUAC-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: | 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: 385.84 | Molecular Weight (Monoisotopic): 385.0400 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.33 | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.39 | Np Likeness Score: -1.93 |
References
| 1. Aggarwal R, Sumran G.. (2020) An insight on medicinal attributes of 1,2,4-triazoles., 205 [PMID:32771798] [10.1016/j.ejmech.2020.112652] |
Source
Source(1):