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ID: ALA4177311
Max Phase: Preclinical
Molecular Formula: C18H16F3N7OS
Molecular Weight: 435.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1csc(Nc2ncccn2)n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
Standard InChI: InChI=1S/C18H16F3N7OS/c19-18(20,21)12-2-3-14(24-10-12)27-6-8-28(9-7-27)15(29)13-11-30-17(25-13)26-16-22-4-1-5-23-16/h1-5,10-11H,6-9H2,(H,22,23,25,26)
Standard InChI Key: COJOFBHCEVGHAR-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: 435.44 | Molecular Weight (Monoisotopic): 435.1089 | AlogP: 3.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.14 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.10 | CX Basic pKa: 5.18 | CX LogP: 2.85 | CX LogD: 2.00 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -2.60 |
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):