| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2143049
Max Phase: Preclinical
Molecular Formula: C24H18N4O
Molecular Weight: 378.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
Standard InChI: InChI=1S/C24H18N4O/c1-29-20-14-12-17(13-15-20)21-16-28-24(25-21)26-22(18-8-4-2-5-9-18)23(27-28)19-10-6-3-7-11-19/h2-16H,1H3
Standard InChI Key: IGBZPUXTHNECDC-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 |
|---|
Properties
| Molecular Weight: 378.44 | Molecular Weight (Monoisotopic): 378.1481 | AlogP: 5.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):