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ID: ALA4164894
Max Phase: Preclinical
Molecular Formula: C13H11N5O3S
Molecular Weight: 317.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nc2[nH]cnc2c(=O)[nH]1)Nc1ccc(O)cc1
Standard InChI: InChI=1S/C13H11N5O3S/c19-8-3-1-7(2-4-8)16-9(20)5-22-13-17-11-10(12(21)18-13)14-6-15-11/h1-4,6,19H,5H2,(H,16,20)(H2,14,15,17,18,21)
Standard InChI Key: GHVQFDPDIRZDPW-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: 317.33 | Molecular Weight (Monoisotopic): 317.0583 | AlogP: 1.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 123.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.77 | CX Basic pKa: 0.88 | CX LogP: 0.80 | CX LogD: 0.67 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.32 | Np Likeness Score: -1.50 |
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):