ID: ALA4169170
Chembl Id: CHEMBL4169170
PubChem CID: 2726177
Max Phase: Preclinical
Molecular Formula: C21H18N2S2
Molecular Weight: 362.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(Sc2cc(C)c(C#N)c(Sc3ccc(C)cc3)n2)cc1
Standard InChI: InChI=1S/C21H18N2S2/c1-14-4-8-17(9-5-14)24-20-12-16(3)19(13-22)21(23-20)25-18-10-6-15(2)7-11-18/h4-12H,1-3H3
Standard InChI Key: WQEDRFJFSUFACC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 362.52 | Molecular Weight (Monoisotopic): 362.0911 | AlogP: 6.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.72 | CX LogD: 7.72 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -1.27 |
| 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] |
| 2. Jeremia L, Deprez BE, Dey D, Conn GL, Wuest WM.. (2023) Ribosome-targeting antibiotics and resistance via ribosomal RNA methylation., 14 (4): [PMID:37122541] [10.1039/d2md00459c] |
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