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ID: ALA4168716
Max Phase: Preclinical
Molecular Formula: C18H23N5O2
Molecular Weight: 341.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCn1cncn1)NCc1cccc(NC(=O)C2CCCC2)c1
Standard InChI: InChI=1S/C18H23N5O2/c24-17(8-9-23-13-19-12-21-23)20-11-14-4-3-7-16(10-14)22-18(25)15-5-1-2-6-15/h3-4,7,10,12-13,15H,1-2,5-6,8-9,11H2,(H,20,24)(H,22,25)
Standard InChI Key: UUXXVLYCRBLAQZ-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: 341.42 | Molecular Weight (Monoisotopic): 341.1852 | AlogP: 2.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.93 | CX Basic pKa: 2.29 | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -2.26 |
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):