ID: ALA5284694
Chembl Id: CHEMBL5284694
Max Phase: Preclinical
Molecular Formula: C18H38BrNO2
Molecular Weight: 300.51
Associated Items:
Canonical SMILES: CCCCCCCCCCCC[N+]1(CCO)CCOCC1.[Br-]
Standard InChI: InChI=1S/C18H38NO2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-16-20)14-17-21-18-15-19;/h20H,2-18H2,1H3;1H/q+1;/p-1
Standard InChI Key: OFMCRYHMBBYGGT-UHFFFAOYSA-M
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 300.51 | Molecular Weight (Monoisotopic): 300.2897 | AlogP: 3.75 | #Rotatable Bonds: 13 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: | CX LogP: 0.00 | CX LogD: 0.00 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.41 | Np Likeness Score: 0.21 |
| 1. Soukup O, Benkova M, Dolezal R, Sleha R, Malinak D, Salajkova S, Markova A, Hympanova M, Prchal L, Ryskova L, Hobzova L, Sepčić K, Gunde-Cimerman N, Korabecny J, Jun D, Bostikova V, Bostik P, Marek J.. (2020) The wide-spectrum antimicrobial effect of novel N-alkyl monoquaternary ammonium salts and their mixtures; the QSAR study against bacteria., 206 [PMID:32853858] [10.1016/j.ejmech.2020.112584] |
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