| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4176590
Max Phase: Preclinical
Molecular Formula: C24H30N2O2
Molecular Weight: 378.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(-c2cn(CCN(CC)CC)c3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C24H30N2O2/c1-4-17-28-20-13-11-19(12-14-20)22-18-26(16-15-25(5-2)6-3)23-10-8-7-9-21(23)24(22)27/h7-14,18H,4-6,15-17H2,1-3H3
Standard InChI Key: NZHSORVCMJSTFZ-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: 378.52 | Molecular Weight (Monoisotopic): 378.2307 | AlogP: 4.80 | #Rotatable Bonds: 9 |
| 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: 9.37 | CX LogP: 4.91 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.98 |
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):