ID: ALA3785316
Chembl Id: CHEMBL3785316
PubChem CID: 127033060
Max Phase: Preclinical
Molecular Formula: C25H48ClNO2
Molecular Weight: 394.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)CCCCCCCCCC[N+](C)(C1CCCCC1)C1CCCCC1.[Cl-]
Standard InChI: InChI=1S/C25H48NO2.ClH/c1-26(23-17-11-9-12-18-23,24-19-13-10-14-20-24)22-16-8-6-4-3-5-7-15-21-25(27)28-2;/h23-24H,3-22H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: ZQNGBWZBSIFRTQ-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: 394.66 | Molecular Weight (Monoisotopic): 394.3680 | AlogP: 6.78 | #Rotatable Bonds: 13 |
| 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: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.20 | Np Likeness Score: 0.20 |
| 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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