| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3952356
Max Phase: Preclinical
Molecular Formula: C14H11NOS
Molecular Weight: 241.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccsc1-c1cc(=O)c2ccccc2[nH]1
Standard InChI: InChI=1S/C14H11NOS/c1-9-6-7-17-14(9)12-8-13(16)10-4-2-3-5-11(10)15-12/h2-8H,1H3,(H,15,16)
Standard InChI Key: GDTXKKCTRYYBMN-UHFFFAOYSA-N
Associated Targets(non-human)
Shiga toxin subunit A 82 Activities
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: 241.31 | Molecular Weight (Monoisotopic): 241.0561 | AlogP: 3.57 | #Rotatable Bonds: 1 |
| 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: 13.61 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: -0.74 |
References
| 1. Chauhan V, Chaudhary D, Pathak U, Saxena N, Dhaked RK.. (2016) In Silico Discovery and Validation of Amide Based Small Molecule Targeting the Enzymatic Site of Shiga Toxin., 59 (23): [PMID:27933947] [10.1021/acs.jmedchem.6b01517] |
Source
Source(1):