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ID: ALA4170758
Max Phase: Preclinical
Molecular Formula: C16H12N6OS
Molecular Weight: 336.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccccn1
Standard InChI: InChI=1S/C16H12N6OS/c23-13(19-12-7-3-4-8-17-12)9-24-16-20-15-14(21-22-16)10-5-1-2-6-11(10)18-15/h1-8H,9H2,(H,17,19,23)(H,18,20,22)
Standard InChI Key: ZPGGFVJYZINANE-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: 336.38 | Molecular Weight (Monoisotopic): 336.0793 | AlogP: 2.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.80 | CX Basic pKa: 4.06 | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -2.17 |
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):