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ID: ALA4173033
Max Phase: Preclinical
Molecular Formula: C18H19N5O
Molecular Weight: 321.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(CNC(=O)c2ccc(-n3cncn3)cc2)cc1
Standard InChI: InChI=1S/C18H19N5O/c1-22(2)16-7-3-14(4-8-16)11-20-18(24)15-5-9-17(10-6-15)23-13-19-12-21-23/h3-10,12-13H,11H2,1-2H3,(H,20,24)
Standard InChI Key: WAJBXASRVWCCFC-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: 321.38 | Molecular Weight (Monoisotopic): 321.1590 | AlogP: 2.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.85 | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -2.19 |
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):