| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4465831
Max Phase: Preclinical
Molecular Formula: C18H12Cl2N6S2
Molecular Weight: 447.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc(Sc2ccccc2)n1
Standard InChI: InChI=1S/C18H12Cl2N6S2/c19-12-7-6-10(8-13(12)20)14-9-27-17(22-14)25-16-23-15(21)24-18(26-16)28-11-4-2-1-3-5-11/h1-9H,(H3,21,22,23,24,25,26)
Standard InChI Key: FPDNLCNJNNCPOH-UHFFFAOYSA-N
Associated Targets(non-human)
Lacticaseibacillus casei 578 Activities
Bacillus cereus 7522 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 447.38 | Molecular Weight (Monoisotopic): 445.9942 | AlogP: 5.78 | #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: 5.73 | CX Basic pKa: 4.65 | CX LogP: 7.03 | CX LogD: 5.91 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: -2.04 |
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):