| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4171668
Max Phase: Preclinical
Molecular Formula: C17H22F3N5
Molecular Weight: 353.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1N=C(C)C(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)=N1
Standard InChI: InChI=1S/C17H22F3N5/c1-3-15-22-12(2)14(23-15)11-24-6-8-25(9-7-24)16-5-4-13(10-21-16)17(18,19)20/h4-5,10,15H,3,6-9,11H2,1-2H3
Standard InChI Key: FRBFMNOYWGDUQI-UHFFFAOYSA-N
Associated Targets(non-human)
rRNA adenine N-6-methyltransferase 103 Activities
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 353.39 | Molecular Weight (Monoisotopic): 353.1827 | AlogP: 2.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.13 | CX Basic pKa: 5.82 | CX LogP: 3.56 | CX LogD: 3.55 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -1.70 |
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):