| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266079
Max Phase: Preclinical
Molecular Formula: C29H26N8O3S
Molecular Weight: 566.65
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(C2CCN(c3ncnc4ccccc34)CC2)n1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C29H26N8O3S/c38-26(32-21-7-6-10-23(17-21)37(39)40)18-41-29-34-33-27(36(29)22-8-2-1-3-9-22)20-13-15-35(16-14-20)28-24-11-4-5-12-25(24)30-19-31-28/h1-12,17,19-20H,13-16,18H2,(H,32,38)
Standard InChI Key: NEJCELFZABGEIA-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: 566.65 | Molecular Weight (Monoisotopic): 566.1849 | AlogP: 5.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 131.97 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.84 | CX Basic pKa: 4.75 | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.15 | Np Likeness Score: -2.27 |
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):