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ID: ALA4168106
Max Phase: Preclinical
Molecular Formula: C14H14F3N5O
Molecular Weight: 325.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc(C(=O)NCCNc2ccc(C(F)(F)F)cn2)cn1
Standard InChI: InChI=1S/C14H14F3N5O/c1-9-6-21-11(8-20-9)13(23)19-5-4-18-12-3-2-10(7-22-12)14(15,16)17/h2-3,6-8H,4-5H2,1H3,(H,18,22)(H,19,23)
Standard InChI Key: LMHQFAMAZVENGA-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: 325.29 | Molecular Weight (Monoisotopic): 325.1150 | AlogP: 2.04 | #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: 13.86 | CX Basic pKa: 5.45 | CX LogP: 0.66 | CX LogD: 0.65 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -1.92 |
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):