| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290826
Max Phase: Preclinical
Molecular Formula: C29H25F2N7OS
Molecular Weight: 557.63
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(C2CCN(c3ncnc4ccccc34)CC2)n1-c1ccccc1)Nc1ccc(F)cc1F
Standard InChI: InChI=1S/C29H25F2N7OS/c30-20-10-11-25(23(31)16-20)34-26(39)17-40-29-36-35-27(38(29)21-6-2-1-3-7-21)19-12-14-37(15-13-19)28-22-8-4-5-9-24(22)32-18-33-28/h1-11,16,18-19H,12-15,17H2,(H,34,39)
Standard InChI Key: XXOUMOAIIZGWOE-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: 557.63 | Molecular Weight (Monoisotopic): 557.1809 | AlogP: 5.60 | #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: 11.77 | CX Basic pKa: 4.75 | CX LogP: 5.52 | CX LogD: 5.52 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -2.35 |
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):