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ID: ALA4645712
Max Phase: Preclinical
Molecular Formula: C21H41N3
Molecular Weight: 335.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C\CCC(C)=CCNCCCNCCCN
Standard InChI: InChI=1S/C21H41N3/c1-19(2)9-5-10-20(3)11-6-12-21(4)13-18-24-17-8-16-23-15-7-14-22/h9,11,13,23-24H,5-8,10,12,14-18,22H2,1-4H3/b20-11-,21-13?
Standard InChI Key: VRLUOSRDBLQUCH-ZDSQGGIMSA-N
Associated Targets(non-human)
Klebsiella aerogenes 4963 Activities
Salmonella typhimurium 15756 Activities
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CHO 4503 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 335.58 | Molecular Weight (Monoisotopic): 335.3300 | AlogP: 4.32 | #Rotatable Bonds: 15 |
| 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: 10.33 | CX LogP: 3.45 | CX LogD: -1.13 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.31 | Np Likeness Score: 1.09 |
References
| 1. Lieutaud A, Pieri C, Bolla JM, Brunel JM.. (2020) New Polyaminoisoprenyl Antibiotics Enhancers against Two Multidrug-Resistant Gram-Negative Bacteria from Enterobacter and Salmonella Species., 63 (18): [PMID:32840108] [10.1021/acs.jmedchem.0c01335] |
Source
Source(1):