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ID: ALA4176416
Max Phase: Preclinical
Molecular Formula: C11H9N5OS2
Molecular Weight: 291.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nc2cccnc2[nH]1)Nc1nccs1
Standard InChI: InChI=1S/C11H9N5OS2/c17-8(15-10-13-4-5-18-10)6-19-11-14-7-2-1-3-12-9(7)16-11/h1-5H,6H2,(H,12,14,16)(H,13,15,17)
Standard InChI Key: OVATWVXDTLKPPO-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: 291.36 | Molecular Weight (Monoisotopic): 291.0249 | AlogP: 2.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.86 | CX Basic pKa: 1.34 | CX LogP: 1.67 | CX LogD: 1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -3.04 |
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):