| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2143943
Max Phase: Preclinical
Molecular Formula: C24H24N2O3
Molecular Weight: 388.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C2CC(c3ccccc3)=NN2c2ccccc2)cc(OC)c1OC
Standard InChI: InChI=1S/C24H24N2O3/c1-27-22-14-18(15-23(28-2)24(22)29-3)21-16-20(17-10-6-4-7-11-17)25-26(21)19-12-8-5-9-13-19/h4-15,21H,16H2,1-3H3
Standard InChI Key: QXTIVWMXRYBDIL-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: 388.47 | Molecular Weight (Monoisotopic): 388.1787 | AlogP: 5.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.29 | 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: 4.38 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -0.70 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):