| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4169582
Max Phase: Preclinical
Molecular Formula: C24H21N5O4
Molecular Weight: 443.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)N1CN(CCCn1ccnc1)CN1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C24H21N5O4/c30-21-17-6-1-2-7-18(17)22(31)28(21)15-27(12-5-11-26-13-10-25-14-26)16-29-23(32)19-8-3-4-9-20(19)24(29)33/h1-4,6-10,13-14H,5,11-12,15-16H2
Standard InChI Key: FCGSEUHDKZDSCU-UHFFFAOYSA-N
Associated Targets(non-human)
rRNA adenine N-6-methyltransferase 103 Activities
Erythromycin resistance protein 32 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 443.46 | Molecular Weight (Monoisotopic): 443.1594 | AlogP: 2.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.54 | CX LogP: 1.87 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.02 |
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] |
| 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] |
Source
Source(1):