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ID: ALA4176909
Max Phase: Preclinical
Molecular Formula: C13H13F3N6O2
Molecular Weight: 342.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1n[nH]c(=O)[nH]1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
Standard InChI: InChI=1S/C13H13F3N6O2/c14-13(15,16)8-1-2-9(17-7-8)21-3-5-22(6-4-21)11(23)10-18-12(24)20-19-10/h1-2,7H,3-6H2,(H2,18,19,20,24)
Standard InChI Key: UBEANCZMNRPGEI-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: 342.28 | Molecular Weight (Monoisotopic): 342.1052 | AlogP: 0.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 97.98 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.73 | CX Basic pKa: 5.07 | CX LogP: 0.52 | CX LogD: -0.02 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -2.18 |
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):