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ID: ALA4175510
Max Phase: Preclinical
Molecular Formula: C20H18N4O2
Molecular Weight: 346.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nccc(C(=O)Nc2cc(NC(=O)c3ccccc3)ccc2C)n1
Standard InChI: InChI=1S/C20H18N4O2/c1-13-8-9-16(23-19(25)15-6-4-3-5-7-15)12-18(13)24-20(26)17-10-11-21-14(2)22-17/h3-12H,1-2H3,(H,23,25)(H,24,26)
Standard InChI Key: HGOQJTSXBMYCCE-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: 346.39 | Molecular Weight (Monoisotopic): 346.1430 | AlogP: 3.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.98 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.12 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -1.86 |
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):