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ID: ALA4633065
Max Phase: Preclinical
Molecular Formula: C25H48N2O2
Molecular Weight: 408.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C\CCC(C)=CCNCCCOCCCCOCCCN
Standard InChI: InChI=1S/C25H48N2O2/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-18-27-17-10-22-29-20-6-5-19-28-21-9-16-26/h11,13,15,27H,5-10,12,14,16-22,26H2,1-4H3/b24-13-,25-15?
Standard InChI Key: SQRWGMWDFPIWEZ-ZFFAWUNGSA-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: 408.67 | Molecular Weight (Monoisotopic): 408.3716 | AlogP: 5.55 | #Rotatable Bonds: 20 |
| Polar Surface Area: 56.51 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.28 | CX LogP: 4.29 | CX LogD: -0.54 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.20 | Np Likeness Score: 0.80 |
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):