ID: ALA3787330
Chembl Id: CHEMBL3787330
PubChem CID: 127033058
Max Phase: Preclinical
Molecular Formula: C29H60ClNO2
Molecular Weight: 454.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCCCCC(=O)OC.[Cl-]
Standard InChI: InChI=1S/C29H60NO2.ClH/c1-5-7-9-11-18-22-26-30(3,27-23-19-12-10-8-6-2)28-24-20-16-14-13-15-17-21-25-29(31)32-4;/h5-28H2,1-4H3;1H/q+1;/p-1
Standard InChI Key: PXGIYZMLSGLTDJ-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: 454.80 | Molecular Weight (Monoisotopic): 454.4619 | AlogP: 8.84 | #Rotatable Bonds: 25 |
| 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: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.08 | Np Likeness Score: 0.30 |
| 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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