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ID: ALA4176579
Max Phase: Preclinical
Molecular Formula: C13H14N8S2
Molecular Weight: 346.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)nc(CSc2nnc(NCc3ccccc3)s2)n1
Standard InChI: InChI=1S/C13H14N8S2/c14-10-17-9(18-11(15)19-10)7-22-13-21-20-12(23-13)16-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,20)(H4,14,15,17,18,19)
Standard InChI Key: PVYFTISLSBDEKG-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: 346.45 | Molecular Weight (Monoisotopic): 346.0783 | AlogP: 1.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.52 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.01 | CX Basic pKa: 5.83 | CX LogP: 2.19 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -2.31 |
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):