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ID: ALA3754614
Max Phase: Preclinical
Molecular Formula: C27H22N4S
Molecular Weight: 434.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=S)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1
Standard InChI: InChI=1S/C27H22N4S/c1-18-10-12-20(13-11-18)29-27(32)30-21-16-14-19(15-17-21)28-26-22-6-2-4-8-24(22)31-25-9-5-3-7-23(25)26/h2-17H,1H3,(H,28,31)(H2,29,30,32)
Standard InChI Key: PRTLOTIFUABFLU-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: 434.57 | Molecular Weight (Monoisotopic): 434.1565 | AlogP: 7.25 | #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: 7.49 | CX LogD: 6.46 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.21 | Np Likeness Score: -1.00 |
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):