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ID: ALA4176016
Max Phase: Preclinical
Molecular Formula: C16H12ClFN4O2
Molecular Weight: 346.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccncc1)c1ccn(COc2ccc(F)c(Cl)c2)n1
Standard InChI: InChI=1S/C16H12ClFN4O2/c17-13-9-12(1-2-14(13)18)24-10-22-8-5-15(21-22)16(23)20-11-3-6-19-7-4-11/h1-9H,10H2,(H,19,20,23)
Standard InChI Key: RIZNDMCUOLQAMT-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: 346.75 | Molecular Weight (Monoisotopic): 346.0633 | AlogP: 3.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.57 | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -2.61 |
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):