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ID: ALA3752361
Max Phase: Preclinical
Molecular Formula: C26H19N5O2S
Molecular Weight: 465.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1
Standard InChI: InChI=1S/C26H19N5O2S/c32-31(33)20-15-13-19(14-16-20)29-26(34)28-18-11-9-17(10-12-18)27-25-21-5-1-3-7-23(21)30-24-8-4-2-6-22(24)25/h1-16H,(H,27,30)(H2,28,29,34)
Standard InChI Key: RCTFXEQSKCLSDZ-UHFFFAOYSA-N
Associated Targets(non-human)
gyrB DNA gyrase subunit A/DNA gyrase subunit B (505 Activities)
gyrB DNA gyrase subunit B (445 Activities)
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gyrB DNA gyrase (1168 Activities)
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gyrA DNA gyrase (39 Activities)
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Mycobacterium tuberculosis (203094 Activities)
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RAW264.7 (28094 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: 465.54 | Molecular Weight (Monoisotopic): 465.1259 | AlogP: 6.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.67 | CX Basic pKa: 8.50 | CX LogP: 6.92 | CX LogD: 5.89 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.11 | Np Likeness Score: -1.16 |
References
| 1. Medapi B, Meda N, Kulkarni P, Yogeeswari P, Sriram D.. (2016) Development of acridine derivatives as selective Mycobacterium tuberculosis DNA gyrase inhibitors., 24 (4): [PMID:26787274] [10.1016/j.bmc.2016.01.011] |
Source
Source(1):