| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279354
Max Phase: Preclinical
Molecular Formula: C5H6N6S4
Molecular Weight: 278.41
Associated Items:
Representations
Canonical SMILES: S=c1[nH]nc(NCNc2n[nH]c(=S)s2)s1
Standard InChI: InChI=1S/C5H6N6S4/c12-4-10-8-2(14-4)6-1-7-3-9-11-5(13)15-3/h1H2,(H,6,8)(H,7,9)(H,10,12)(H,11,13)
Standard InChI Key: RSNWORHVUOZYLT-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: 278.41 | Molecular Weight (Monoisotopic): 277.9537 | AlogP: 2.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.42 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.96 | CX Basic pKa: 0.74 | CX LogP: 2.22 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.51 | Np Likeness Score: -0.93 |
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):