| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4172068
Max Phase: Preclinical
Molecular Formula: C14H14F3N5O2
Molecular Weight: 341.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
Standard InChI: InChI=1S/C14H14F3N5O2/c15-14(16,17)9-1-2-11(18-7-9)21-3-5-22(6-4-21)12(23)10-8-19-13(24)20-10/h1-2,7-8H,3-6H2,(H2,19,20,24)
Standard InChI Key: YXAKZFNPCBAXPR-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
rRNA adenine N-6-methyltransferase 103 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Erythromycin resistance protein 32 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: 341.29 | Molecular Weight (Monoisotopic): 341.1100 | AlogP: 1.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.12 | CX Basic pKa: 5.25 | CX LogP: 0.89 | CX LogD: 0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -2.04 |
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] |
| 2. Jeremia L, Deprez BE, Dey D, Conn GL, Wuest WM.. (2023) Ribosome-targeting antibiotics and resistance via ribosomal RNA methylation., 14 (4): [PMID:37122541] [10.1039/d2md00459c] |
Source
Source(1):