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ID: ALA4205958
Max Phase: Preclinical
Molecular Formula: C17H16N2O
Molecular Weight: 264.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2cc(CO)c(-c3ccccc3)n2)cc1
Standard InChI: InChI=1S/C17H16N2O/c1-13-7-9-16(10-8-13)19-11-15(12-20)17(18-19)14-5-3-2-4-6-14/h2-11,20H,12H2,1H3
Standard InChI Key: IXGOWCOSYJKTFT-UHFFFAOYSA-N
Associated Targets(Human)
U-937 7138 Activities
Associated Targets(non-human)
Salmonella typhi 4293 Activities
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Salmonella paratyphi 588 Activities
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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 |
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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: 264.33 | Molecular Weight (Monoisotopic): 264.1263 | AlogP: 3.34 | #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: 1.27 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -1.45 |
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):