| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4164902
Max Phase: Preclinical
Molecular Formula: C26H32N2O2
Molecular Weight: 404.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(-c2cn(CCN3CCCCCC3)c3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C26H32N2O2/c1-2-19-30-22-13-11-21(12-14-22)24-20-28(18-17-27-15-7-3-4-8-16-27)25-10-6-5-9-23(25)26(24)29/h5-6,9-14,20H,2-4,7-8,15-19H2,1H3
Standard InChI Key: VVJDLXXKAPAQQP-UHFFFAOYSA-N
Associated Targets(Human)
Macrophage cell line 190 Activities
Associated Targets(non-human)
Mycobacterium avium 4587 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 404.55 | Molecular Weight (Monoisotopic): 404.2464 | AlogP: 5.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 34.47 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.35 | CX LogP: 5.49 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -0.88 |
References
| 1. Cannalire R, Machado D, Felicetti T, Santos Costa S, Massari S, Manfroni G, Barreca ML, Tabarrini O, Couto I, Viveiros M, Sabatini S, Cecchetti V.. (2017) Natural isoflavone biochanin A as a template for the design of new and potent 3-phenylquinolone efflux inhibitors against Mycobacterium avium., 140 [PMID:28964936] [10.1016/j.ejmech.2017.09.014] |
Source
Source(1):