| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4166678
Max Phase: Preclinical
Molecular Formula: C20H19F3N6OS
Molecular Weight: 448.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(Nc2nc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cs2)n1
Standard InChI: InChI=1S/C20H19F3N6OS/c1-13-3-2-4-16(25-13)27-19-26-15(12-31-19)18(30)29-9-7-28(8-10-29)17-6-5-14(11-24-17)20(21,22)23/h2-6,11-12H,7-10H2,1H3,(H,25,26,27)
Standard InChI Key: BDSNLDUYCLSWOW-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
rRNA adenine N-6-methyltransferase 103 Activities
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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: 448.47 | Molecular Weight (Monoisotopic): 448.1293 | AlogP: 3.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: 5.27 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -2.65 |
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):