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ID: ALA4176470
Max Phase: Preclinical
Molecular Formula: C15H17N3O3S
Molecular Weight: 319.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccncc2)cc1
Standard InChI: InChI=1S/C15H17N3O3S/c1-12(19)18-14-2-4-15(5-3-14)22(20,21)17-11-8-13-6-9-16-10-7-13/h2-7,9-10,17H,8,11H2,1H3,(H,18,19)
Standard InChI Key: BLDXQSCUZVHSJN-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: 319.39 | Molecular Weight (Monoisotopic): 319.0991 | AlogP: 1.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.22 | CX Basic pKa: 5.05 | CX LogP: 0.84 | CX LogD: 0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -1.61 |
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):