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ID: ALA3628455
Max Phase: Preclinical
Molecular Formula: C23H25N3O4
Molecular Weight: 407.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cnc2ccccc2c1Nc1ccc(OCCCN2CCOCC2)cc1
Standard InChI: InChI=1S/C23H25N3O4/c27-23(28)20-16-24-21-5-2-1-4-19(21)22(20)25-17-6-8-18(9-7-17)30-13-3-10-26-11-14-29-15-12-26/h1-2,4-9,16H,3,10-15H2,(H,24,25)(H,27,28)
Standard InChI Key: CZCJYXVFKURHSB-UHFFFAOYSA-N
Associated Targets(non-human)
DNA gyrase subunit B 445 Activities
Mycobacterium tuberculosis 203094 Activities
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RAW264.7 28094 Activities
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DNA gyrase subunit A/DNA gyrase subunit B 505 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: 407.47 | Molecular Weight (Monoisotopic): 407.1845 | AlogP: 3.78 | #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: 7.52 | CX LogP: 2.15 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.40 |
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):