| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4161245
Max Phase: Preclinical
Molecular Formula: C17H13ClN8
Molecular Weight: 364.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccccc1Cn1nnc2c(N/N=C/c3cccnc3)ncnc21
Standard InChI: InChI=1S/C17H13ClN8/c18-14-6-2-1-5-13(14)10-26-17-15(23-25-26)16(20-11-21-17)24-22-9-12-4-3-7-19-8-12/h1-9,11H,10H2,(H,20,21,24)/b22-9+
Standard InChI Key: OVEAEHBWNICLGE-LSFURLLWSA-N
Associated Targets(non-human)
rRNA adenine N-6-methyltransferase 103 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 364.80 | Molecular Weight (Monoisotopic): 364.0952 | AlogP: 2.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.77 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 4.38 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -2.42 |
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):