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ID: ALA4065277
Max Phase: Preclinical
Molecular Formula: C21H48Cl3N3
Molecular Weight: 339.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.Cl.NCCCNCCCNC1CCCCCCCCCCCCCC1
Standard InChI: InChI=1S/C21H45N3.3ClH/c22-17-13-18-23-19-14-20-24-21-15-11-9-7-5-3-1-2-4-6-8-10-12-16-21;;;/h21,23-24H,1-20,22H2;3*1H
Standard InChI Key: YHWIHCWXNODDKJ-UHFFFAOYSA-N
Associated Targets(non-human)
CHO-MG 239 Activities
Klebsiella aerogenes 4963 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella pneumoniae 43867 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 339.61 | Molecular Weight (Monoisotopic): 339.3613 | AlogP: 4.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 50.08 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.79 | CX LogP: 4.57 | CX LogD: -0.82 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: 0.01 |
References
| 1. Skruber K, Chaplin KJ, Phanstiel O.. (2017) Synthesis and Bioevaluation of Macrocycle-Polyamine Conjugates as Cell Migration Inhibitors., 60 (20): [PMID:28976754] [10.1021/acs.jmedchem.7b01222] |
| 2. Douafer H, Andrieu V, Phanstiel O, Brunel JM.. (2019) Antibiotic Adjuvants: Make Antibiotics Great Again!, 62 (19): [PMID:31063379] [10.1021/acs.jmedchem.8b01781] |
Source
Source(1):