ID: ALA3785885
Chembl Id: CHEMBL3785885
PubChem CID: 127033056
Max Phase: Preclinical
Molecular Formula: C26H54ClNO2
Molecular Weight: 412.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)OC.[Cl-]
Standard InChI: InChI=1S/C26H54NO2.ClH/c1-5-6-7-8-9-10-12-15-18-21-24-27(2,3)25-22-19-16-13-11-14-17-20-23-26(28)29-4;/h5-25H2,1-4H3;1H/q+1;/p-1
Standard InChI Key: XWOKRPGVXYJDBI-UHFFFAOYSA-M
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| 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 |
| 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: 412.72 | Molecular Weight (Monoisotopic): 412.4149 | AlogP: 7.67 | #Rotatable Bonds: 22 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.10 | Np Likeness Score: 0.29 |
| 1. Yasa SR, Kaki SS, Poornachandra Y, Kumar CG, Penumarthy V.. (2016) Synthesis, characterization, antimicrobial and biofilm inhibitory studies of new esterquats., 26 (8): [PMID:26965863] [10.1016/j.bmcl.2016.03.002] |
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