| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2139672
Max Phase: Preclinical
Molecular Formula: C21H17N3O2S2
Molecular Weight: 407.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCOCC1
Standard InChI: InChI=1S/C21H17N3O2S2/c25-21(24-7-9-26-10-8-24)14-5-6-15-16(13-14)23-20(18-4-2-12-28-18)19(22-15)17-3-1-11-27-17/h1-6,11-13H,7-10H2
Standard InChI Key: HMOQVQBDXOXKPH-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: 407.52 | Molecular Weight (Monoisotopic): 407.0762 | AlogP: 4.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.65 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):