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ID: ALA3752396
Max Phase: Preclinical
Molecular Formula: C26H18ClN5O2S
Molecular Weight: 499.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(Nc3c4ccccc4nc4ccc(Cl)cc34)cc2)cc1
Standard InChI: InChI=1S/C26H18ClN5O2S/c27-16-5-14-24-22(15-16)25(21-3-1-2-4-23(21)31-24)28-17-6-8-18(9-7-17)29-26(35)30-19-10-12-20(13-11-19)32(33)34/h1-15H,(H,28,31)(H2,29,30,35)
Standard InChI Key: FEBUZZAGFFFQHM-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: 499.98 | Molecular Weight (Monoisotopic): 499.0870 | AlogP: 7.50 | #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: 7.60 | CX LogP: 7.53 | CX LogD: 7.12 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.10 | Np Likeness Score: -1.39 |
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):