| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4547598
Max Phase: Preclinical
Molecular Formula: C18H13ClN6S2
Molecular Weight: 412.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(Nc2nc(-c3ccc(Cl)cc3)cs2)nc(Sc2ccccc2)n1
Standard InChI: InChI=1S/C18H13ClN6S2/c19-12-8-6-11(7-9-12)14-10-26-17(21-14)24-16-22-15(20)23-18(25-16)27-13-4-2-1-3-5-13/h1-10H,(H3,20,21,22,23,24,25)
Standard InChI Key: ZBPKGMZVCSDSMN-UHFFFAOYSA-N
Associated Targets(non-human)
Lacticaseibacillus casei 578 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: 412.93 | Molecular Weight (Monoisotopic): 412.0332 | AlogP: 5.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.61 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.74 | CX Basic pKa: 4.65 | CX LogP: 6.42 | CX LogD: 5.31 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -2.02 |
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):