| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281740
Max Phase: Preclinical
Molecular Formula: C16H14N4O2
Molecular Weight: 294.31
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cnc2c(C(=O)Nc3ccccc3)cnn2c1C
Standard InChI: InChI=1S/C16H14N4O2/c1-10-13(11(2)21)8-17-15-14(9-18-20(10)15)16(22)19-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,19,22)
Standard InChI Key: SBMNSTXWPOXIEA-UHFFFAOYSA-N
Associated Targets(non-human)
Salmonella enterica 1497 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 294.31 | Molecular Weight (Monoisotopic): 294.1117 | AlogP: 2.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: 0.43 | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -1.96 |
References
| 1. Hammouda MM, Gaffer HE, Elattar KM.. (2022) Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold., 13 (10.0): [PMID:36325400] [10.1039/d2md00192f] |
Source
Source(1):