| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279115
Max Phase: Preclinical
Molecular Formula: C29H26FN7OS
Molecular Weight: 539.64
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(C2CCN(c3ncnc4ccccc34)CC2)n1-c1ccccc1)Nc1cccc(F)c1
Standard InChI: InChI=1S/C29H26FN7OS/c30-21-7-6-8-22(17-21)33-26(38)18-39-29-35-34-27(37(29)23-9-2-1-3-10-23)20-13-15-36(16-14-20)28-24-11-4-5-12-25(24)31-19-32-28/h1-12,17,19-20H,13-16,18H2,(H,33,38)
Standard InChI Key: LCSPTYFXFIEHMO-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: 539.64 | Molecular Weight (Monoisotopic): 539.1904 | AlogP: 5.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.83 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 4.75 | CX LogP: 5.38 | CX LogD: 5.38 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.27 | Np Likeness Score: -2.33 |
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):