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ID: ALA4173217
Max Phase: Preclinical
Molecular Formula: C13H14N6O3S
Molecular Weight: 334.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(S(N)(=O)=O)cc(NC(=O)Cn2cnc(C#N)n2)c1C
Standard InChI: InChI=1S/C13H14N6O3S/c1-8-3-10(23(15,21)22)4-11(9(8)2)17-13(20)6-19-7-16-12(5-14)18-19/h3-4,7H,6H2,1-2H3,(H,17,20)(H2,15,21,22)
Standard InChI Key: TWJCDPHUELHBEO-UHFFFAOYSA-N
Associated Targets(non-human)
rRNA adenine N-6-methyltransferase 103 Activities
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 334.36 | Molecular Weight (Monoisotopic): 334.0848 | AlogP: 0.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 143.76 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.36 | CX Basic pKa: | CX LogP: 0.88 | CX LogD: 0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: -2.59 |
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):