| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5279500
Max Phase: Preclinical
Molecular Formula: C22H32F3N3
Molecular Weight: 395.51
Associated Items:
Representations
Canonical SMILES: NCCCCCCCCCCCCNc1ccnc2cc(C(F)(F)F)ccc12
Standard InChI: InChI=1S/C22H32F3N3/c23-22(24,25)18-11-12-19-20(13-16-28-21(19)17-18)27-15-10-8-6-4-2-1-3-5-7-9-14-26/h11-13,16-17H,1-10,14-15,26H2,(H,27,28)
Standard InChI Key: OIDJYBOWCQAHTA-UHFFFAOYSA-N
Associated Targets(non-human)
Serratia marcescens 3237 Activities
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 395.51 | Molecular Weight (Monoisotopic): 395.2548 | AlogP: 6.53 | #Rotatable Bonds: 13 |
| Polar Surface Area: 50.94 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 5.82 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: -0.80 |
References
| 1. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C.. (2021) Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review., 226 [PMID:34626877] [10.1016/j.ejmech.2021.113864] |
Source
Source(1):