| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2138000
Max Phase: Preclinical
Molecular Formula: C22H18N2O2
Molecular Weight: 342.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(C2=NN(c3ccccc3)C(c3ccc4c(c3)OCO4)C2)cc1
Standard InChI: InChI=1S/C22H18N2O2/c1-3-7-16(8-4-1)19-14-20(24(23-19)18-9-5-2-6-10-18)17-11-12-21-22(13-17)26-15-25-21/h1-13,20H,14-15H2
Standard InChI Key: OMXGMDCWDJHQIA-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: 342.40 | Molecular Weight (Monoisotopic): 342.1368 | AlogP: 4.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.35 | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):