| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2143285
Max Phase: Preclinical
Molecular Formula: C20H19N3S
Molecular Weight: 333.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C2=NN(c3nc(C)cs3)C(c3ccccc3)C2)cc1
Standard InChI: InChI=1S/C20H19N3S/c1-14-8-10-16(11-9-14)18-12-19(17-6-4-3-5-7-17)23(22-18)20-21-15(2)13-24-20/h3-11,13,19H,12H2,1-2H3
Standard InChI Key: UAJCLOXUWRUHEG-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: 333.46 | Molecular Weight (Monoisotopic): 333.1300 | AlogP: 5.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 28.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 5.40 | CX LogD: 5.40 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):