| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2144869
Max Phase: Preclinical
Molecular Formula: C20H15N3OS2
Molecular Weight: 377.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CC1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
Standard InChI: InChI=1S/C20H15N3OS2/c24-20(21-13-6-7-13)12-5-8-14-15(11-12)23-19(17-4-2-10-26-17)18(22-14)16-3-1-9-25-16/h1-5,8-11,13H,6-7H2,(H,21,24)
Standard InChI Key: FCVPTSOUJSWVEW-UHFFFAOYSA-N
Associated Targets(non-human)
Botulinum neurotoxin type A 238 Activities
Botulinum neurotoxin type F 132 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Anthrax lethal factor 7585 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 377.49 | Molecular Weight (Monoisotopic): 377.0657 | AlogP: 4.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -1.45 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):