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ID: ALA4170092
Max Phase: Preclinical
Molecular Formula: C18H18F3N5
Molecular Weight: 361.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)nc1
Standard InChI: InChI=1S/C18H18F3N5/c19-18(20,21)14-4-5-16(22-11-14)25-9-7-24(8-10-25)12-15-13-26-6-2-1-3-17(26)23-15/h1-6,11,13H,7-10,12H2
Standard InChI Key: NZOIPNONUUYVTN-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: 361.37 | Molecular Weight (Monoisotopic): 361.1514 | AlogP: 3.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.26 | CX LogP: 2.78 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -2.94 |
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):