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ID: ALA4161475
Max Phase: Preclinical
Molecular Formula: C18H15FN4O
Molecular Weight: 322.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nccn1-c1ccc(CNc2nc3ccccc3o2)cc1F
Standard InChI: InChI=1S/C18H15FN4O/c1-12-20-8-9-23(12)16-7-6-13(10-14(16)19)11-21-18-22-15-4-2-3-5-17(15)24-18/h2-10H,11H2,1H3,(H,21,22)
Standard InChI Key: LCXDUXAISGDSOQ-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: 322.34 | Molecular Weight (Monoisotopic): 322.1230 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.08 | CX Basic pKa: 6.58 | CX LogP: 3.23 | CX LogD: 3.17 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -2.06 |
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):