| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4209996
Max Phase: Preclinical
Molecular Formula: C16H12Cl2N2O
Molecular Weight: 319.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C16H12Cl2N2O/c17-12-6-7-14(15(18)8-12)16-11(10-21)9-20(19-16)13-4-2-1-3-5-13/h1-9,21H,10H2
Standard InChI Key: VBLNIBGMKUEXDH-UHFFFAOYSA-N
Associated Targets(Human)
U-937 7138 Activities
Associated Targets(non-human)
Salmonella typhi 4293 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Salmonella paratyphi 588 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 319.19 | Molecular Weight (Monoisotopic): 318.0327 | AlogP: 4.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.03 | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -1.63 |
References
| 1. Dayakar C, Kumar BS, Sneha G, Sagarika G, Meghana K, Ramakrishna S, Prakasham RS, China Raju B.. (2017) Synthesis, pharmacological activities and molecular docking studies of pyrazolyltriazoles as anti-bacterial and anti-inflammatory agents., 25 (20): [PMID:28927905] [10.1016/j.bmc.2017.08.042] |
Source
Source(1):