| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4468640
Max Phase: Preclinical
Molecular Formula: C17H11ClN4OS
Molecular Weight: 354.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1nc(Sc2ccc(Cl)cc2)nc(-c2ccc(C#N)cc2)n1
Standard InChI: InChI=1S/C17H11ClN4OS/c1-23-16-20-15(12-4-2-11(10-19)3-5-12)21-17(22-16)24-14-8-6-13(18)7-9-14/h2-9H,1H3
Standard InChI Key: FWXWEMOGSXUTJL-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus clavatus 1299 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 354.82 | Molecular Weight (Monoisotopic): 354.0342 | AlogP: 4.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.66 | CX LogP: 5.94 | CX LogD: 5.94 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.75 |
References
| 1. Liu H, Long S, Rakesh KP, Zha GF.. (2020) Structure-activity relationships (SAR) of triazine derivatives: Promising antimicrobial agents., 185 [PMID:31675510] [10.1016/j.ejmech.2019.111804] |
Source
Source(1):