| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2142540
Max Phase: Preclinical
Molecular Formula: C23H23N3
Molecular Weight: 341.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
Standard InChI: InChI=1S/C23H23N3/c1-25(2)20-15-13-18(14-16-20)22-17-23(19-9-5-3-6-10-19)26(24-22)21-11-7-4-8-12-21/h3-16,23H,17H2,1-2H3
Standard InChI Key: RLZQREWJMDDKOA-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: 341.46 | Molecular Weight (Monoisotopic): 341.1892 | AlogP: 5.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 18.84 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.50 | CX LogP: 5.52 | CX LogD: 5.47 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.33 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):