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ID: ALA4172623
Max Phase: Preclinical
Molecular Formula: C17H15N3O3S
Molecular Weight: 341.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1occc1C(=O)Nc1nc(CC(=O)Nc2ccccc2)cs1
Standard InChI: InChI=1S/C17H15N3O3S/c1-11-14(7-8-23-11)16(22)20-17-19-13(10-24-17)9-15(21)18-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,18,21)(H,19,20,22)
Standard InChI Key: BCHSOFKCYHJHKV-UHFFFAOYSA-N
Associated Targets(non-human)
rRNA adenine N-6-methyltransferase 103 Activities
Escherichia coli 133304 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: 341.39 | Molecular Weight (Monoisotopic): 341.0834 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.57 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -2.46 |
References
| 1. Foik IP, Tuszynska I, Feder M, Purta E, Stefaniak F, Bujnicki JM.. (2018) Novel inhibitors of the rRNA ErmC' methyltransferase to block resistance to macrolides, lincosamides, streptogramine B antibiotics., 146 [PMID:29396363] [10.1016/j.ejmech.2017.11.032] |
Source
Source(1):