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ID: ALA4173546
Max Phase: Preclinical
Molecular Formula: C17H17F3N4O2
Molecular Weight: 366.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1c[nH]c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
Standard InChI: InChI=1S/C17H17F3N4O2/c1-11(25)12-8-14(21-9-12)16(26)24-6-4-23(5-7-24)15-3-2-13(10-22-15)17(18,19)20/h2-3,8-10,21H,4-7H2,1H3
Standard InChI Key: CQCHYBMLDPKREX-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: 366.34 | Molecular Weight (Monoisotopic): 366.1304 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 5.25 | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.85 | Np Likeness Score: -2.12 |
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):