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ID: ALA4641265
Max Phase: Preclinical
Molecular Formula: C23H47N5
Molecular Weight: 393.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C\CCC(C)=CCNCCNCCNCCNCCN
Standard InChI: InChI=1S/C23H47N5/c1-21(2)7-5-8-22(3)9-6-10-23(4)11-13-25-15-17-27-19-20-28-18-16-26-14-12-24/h7,9,11,25-28H,5-6,8,10,12-20,24H2,1-4H3/b22-9-,23-11?
Standard InChI Key: VXVUUQLOSIMXQW-CVAIAPCKSA-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: 393.66 | Molecular Weight (Monoisotopic): 393.3831 | AlogP: 2.72 | #Rotatable Bonds: 19 |
| Polar Surface Area: 74.14 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.70 | CX LogP: 2.60 | CX LogD: -2.29 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.17 | Np Likeness Score: 0.87 |
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):