| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2142668
Max Phase: Preclinical
Molecular Formula: C24H17N3OS2
Molecular Weight: 427.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
Standard InChI: InChI=1S/C24H17N3OS2/c28-24(25-15-16-6-2-1-3-7-16)17-10-11-18-19(14-17)27-23(21-9-5-13-30-21)22(26-18)20-8-4-12-29-20/h1-14H,15H2,(H,25,28)
Standard InChI Key: IJYKINDTCHVWHF-UHFFFAOYSA-N
Associated Targets(non-human)
Botulinum neurotoxin type A 238 Activities
Botulinum neurotoxin type F 132 Activities
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Anthrax lethal factor 7585 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 427.55 | Molecular Weight (Monoisotopic): 427.0813 | AlogP: 6.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.72 | CX LogD: 5.72 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):