ID: ALA3787402
Chembl Id: CHEMBL3787402
PubChem CID: 127033054
Max Phase: Preclinical
Molecular Formula: C20H42ClNO2
Molecular Weight: 328.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC[N+](C)(C)CCCCCCCCCCC(=O)OC.[Cl-]
Standard InChI: InChI=1S/C20H42NO2.ClH/c1-5-6-7-15-18-21(2,3)19-16-13-11-9-8-10-12-14-17-20(22)23-4;/h5-19H2,1-4H3;1H/q+1;/p-1
Standard InChI Key: XDWKHIOMKYEYIZ-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: 328.56 | Molecular Weight (Monoisotopic): 328.3210 | AlogP: 5.33 | #Rotatable Bonds: 16 |
| 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: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.22 | Np Likeness Score: 0.37 |
| 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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