ID: ALA3785860
Chembl Id: CHEMBL3785860
PubChem CID: 127032741
Max Phase: Preclinical
Molecular Formula: C31H62ClNO4
Molecular Weight: 512.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC.[Cl-]
Standard InChI: InChI=1S/C31H62NO4.ClH/c1-5-6-7-22-27-32(2,28-23-18-14-10-8-12-16-20-25-30(33)35-3)29-24-19-15-11-9-13-17-21-26-31(34)36-4;/h5-29H2,1-4H3;1H/q+1;/p-1
Standard InChI Key: ZZGPAQYBBJEQQT-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: 512.84 | Molecular Weight (Monoisotopic): 512.4673 | AlogP: 8.38 | #Rotatable Bonds: 27 |
| Polar Surface Area: 52.60 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.06 | Np Likeness Score: 0.27 |
| 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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