| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3933587
Max Phase: Preclinical
Molecular Formula: C15H10FNO
Molecular Weight: 239.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(-c2ccccc2F)[nH]c2ccccc12
Standard InChI: InChI=1S/C15H10FNO/c16-12-7-3-1-5-10(12)14-9-15(18)11-6-2-4-8-13(11)17-14/h1-9H,(H,17,18)
Standard InChI Key: LNENHPONIUQUNL-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: 239.25 | Molecular Weight (Monoisotopic): 239.0746 | AlogP: 3.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 32.86 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.83 | CX Basic pKa: | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.69 | Np Likeness Score: -0.48 |
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):