| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270874
Max Phase: Preclinical
Molecular Formula: C12H11N2NaO2S
Molecular Weight: 248.31
Associated Items:
Representations
Canonical SMILES: CCOc1c([S-])cnn(-c2ccccc2)c1=O.[Na+]
Standard InChI: InChI=1S/C12H12N2O2S.Na/c1-2-16-11-10(17)8-13-14(12(11)15)9-6-4-3-5-7-9;/h3-8,17H,2H2,1H3;/q;+1/p-1
Standard InChI Key: QJYSYGRTORNMNN-UHFFFAOYSA-M
Associated Targets(non-human)
Sortase A 641 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: 248.31 | Molecular Weight (Monoisotopic): 248.0619 | AlogP: 1.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.12 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.65 | CX Basic pKa: | CX LogP: 1.82 | CX LogD: 0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -1.55 |
References
| 1. Sapra R, Rajora AK, Kumar P, Maurya GP, Pant N, Haridas V.. (2021) Chemical Biology of Sortase A Inhibition: A Gateway to Anti-infective Therapeutic Agents., 64 (18.0): [PMID:34516107] [10.1021/acs.jmedchem.1c00386] |
Source
Source(1):