| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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METHYLBENACTYZIUM
ID: ALA1996652
Max Phase: Phase
Molecular Formula: C21H28NO3+
Molecular Weight: 342.46
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (3): Diethyllachesine | Methylbenactyzium cation | Methylbenactyzium ion
Synonyms from Alternative Forms(3):
Canonical SMILES: CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1
Standard InChI Key: HDAMOICMOAXFLJ-UHFFFAOYSA-N
Associated Targets(non-human)
Peripheral myelin protein 22 1279 Activities
SARS-CoV-2 38078 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: Yes | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 342.46 | Molecular Weight (Monoisotopic): 342.2064 | AlogP: 2.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.05 | CX Basic pKa: | CX LogP: -0.73 | CX LogD: -0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -0.10 |
References
| 1. PubChem BioAssay data set, |
| 2. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
Source
Source(2):