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ID: ALA3754757
Max Phase: Preclinical
Molecular Formula: C26H20N4S
Molecular Weight: 420.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(Nc1ccccc1)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
Standard InChI: InChI=1S/C26H20N4S/c31-26(28-18-8-2-1-3-9-18)29-20-16-14-19(15-17-20)27-25-21-10-4-6-12-23(21)30-24-13-7-5-11-22(24)25/h1-17H,(H,27,30)(H2,28,29,31)
Standard InChI Key: UPZKVGADTRAZJM-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: 420.54 | Molecular Weight (Monoisotopic): 420.1409 | AlogP: 6.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.77 | CX Basic pKa: 8.50 | CX LogP: 6.98 | CX LogD: 5.95 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.22 | Np Likeness Score: -0.97 |
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):