| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3628457
Max Phase: Preclinical
Molecular Formula: C23H24FN3O4
Molecular Weight: 425.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cnc2ccc(F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1
Standard InChI: InChI=1S/C23H24FN3O4/c24-16-2-7-21-19(14-16)22(20(15-25-21)23(28)29)26-17-3-5-18(6-4-17)31-11-1-8-27-9-12-30-13-10-27/h2-7,14-15H,1,8-13H2,(H,25,26)(H,28,29)
Standard InChI Key: VWANAVLMRAYBBH-UHFFFAOYSA-N
Associated Targets(non-human)
DNA gyrase subunit B 445 Activities
RAW264.7 28094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA gyrase subunit A/DNA gyrase subunit B 505 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: 425.46 | Molecular Weight (Monoisotopic): 425.1751 | AlogP: 3.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.92 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.25 | CX Basic pKa: 7.19 | CX LogP: 1.93 | CX LogD: 1.79 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -1.65 |
References
| 1. Medapi B, Suryadevara P, Renuka J, Sridevi JP, Yogeeswari P, Sriram D.. (2015) 4-Aminoquinoline derivatives as novel Mycobacterium tuberculosis GyrB inhibitors: Structural optimization, synthesis and biological evaluation., 103 [PMID:26318054] [10.1016/j.ejmech.2015.06.032] |
Source
Source(1):