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ID: ALA3628459
Max Phase: Preclinical
Molecular Formula: C23H26N4O3
Molecular Weight: 406.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cnc2ccccc2c1Nc1ccc(NCCCN2CCOCC2)cc1
Standard InChI: InChI=1S/C23H26N4O3/c28-23(29)20-16-25-21-5-2-1-4-19(21)22(20)26-18-8-6-17(7-9-18)24-10-3-11-27-12-14-30-15-13-27/h1-2,4-9,16,24H,3,10-15H2,(H,25,26)(H,28,29)
Standard InChI Key: PRDZDGBVCDSYFW-UHFFFAOYSA-N
Associated Targets(non-human)
DNA gyrase subunit B 445 Activities
DNA gyrase subunit A/DNA gyrase subunit B 505 Activities
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RAW264.7 28094 Activities
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Mycobacterium tuberculosis 203094 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: 406.49 | Molecular Weight (Monoisotopic): 406.2005 | AlogP: 3.81 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.72 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.24 | CX Basic pKa: 7.64 | CX LogP: 1.64 | CX LogD: 1.71 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.38 |
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):