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ID: ALA4165617
Max Phase: Preclinical
Molecular Formula: C13H12F3N5O
Molecular Weight: 311.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCNc1ccc(C(F)(F)F)cn1)c1cnccn1
Standard InChI: InChI=1S/C13H12F3N5O/c14-13(15,16)9-1-2-11(21-7-9)19-5-6-20-12(22)10-8-17-3-4-18-10/h1-4,7-8H,5-6H2,(H,19,21)(H,20,22)
Standard InChI Key: XNBBAZLTHDYGAI-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: 311.27 | Molecular Weight (Monoisotopic): 311.0994 | AlogP: 1.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.51 | CX Basic pKa: 5.45 | CX LogP: 0.53 | CX LogD: 0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -2.03 |
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):