| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4753760
Max Phase: Preclinical
Molecular Formula: C12H13NOS
Molecular Weight: 219.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSCc1c(C)c2ccccc2[nH]c1=O
Standard InChI: InChI=1S/C12H13NOS/c1-8-9-5-3-4-6-11(9)13-12(14)10(8)7-15-2/h3-6H,7H2,1-2H3,(H,13,14)
Standard InChI Key: ULAXOWXGHUDKQL-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus spizizenii 1898 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: 219.31 | Molecular Weight (Monoisotopic): 219.0718 | AlogP: 2.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.86 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.84 | Np Likeness Score: -0.84 |
References
| 1. Li J,Clark BR. (2020) Synthesis of Natural and Unnatural Quinolones Inhibiting the Growth and Motility of Bacteria., 83 (10): [PMID:33047958] [10.1021/acs.jnatprod.0c00865] |
Source
Source(1):