| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4633696
Max Phase: Preclinical
Molecular Formula: C27H52N2
Molecular Weight: 404.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C\CCC(C)=CCNCCCCCCCCCCCCN
Standard InChI: InChI=1S/C27H52N2/c1-25(2)17-15-18-26(3)19-16-20-27(4)21-24-29-23-14-12-10-8-6-5-7-9-11-13-22-28/h17,19,21,29H,5-16,18,20,22-24,28H2,1-4H3/b26-19-,27-21?
Standard InChI Key: YTYJVDZUDYPUHA-ZKTWOCEGSA-N
Associated Targets(non-human)
Klebsiella aerogenes 4963 Activities
Salmonella typhimurium 15756 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CHO 4503 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 404.73 | Molecular Weight (Monoisotopic): 404.4130 | AlogP: 7.85 | #Rotatable Bonds: 20 |
| Polar Surface Area: 38.05 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.39 | CX LogP: 7.82 | CX LogD: 2.76 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.16 | Np Likeness Score: 0.95 |
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):