| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4173223
Max Phase: Preclinical
Molecular Formula: C25H30N2O2
Molecular Weight: 390.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(-c2cn(CCN3CCCCC3)c3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C25H30N2O2/c1-2-18-29-21-12-10-20(11-13-21)23-19-27(17-16-26-14-6-3-7-15-26)24-9-5-4-8-22(24)25(23)28/h4-5,8-13,19H,2-3,6-7,14-18H2,1H3
Standard InChI Key: FPYYYCVESQHNGP-UHFFFAOYSA-N
Associated Targets(Human)
Macrophage cell line 190 Activities
Associated Targets(non-human)
Mycobacterium avium 4587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycolicibacterium smegmatis 8003 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 390.53 | Molecular Weight (Monoisotopic): 390.2307 | AlogP: 4.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 34.47 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.87 | CX LogP: 5.04 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -0.91 |
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):