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ID: ALA5290255
Max Phase: Preclinical
Molecular Formula: C19H25N5O2
Molecular Weight: 355.44
Associated Items:
Representations
Canonical SMILES: CN(C(=O)Cn1c(C2CC2)cc2cc(C(N)=O)cnc21)C1CCNCC1
Standard InChI: InChI=1S/C19H25N5O2/c1-23(15-4-6-21-7-5-15)17(25)11-24-16(12-2-3-12)9-13-8-14(18(20)26)10-22-19(13)24/h8-10,12,15,21H,2-7,11H2,1H3,(H2,20,26)
Standard InChI Key: ZDJRUJWXDYQCOC-UHFFFAOYSA-N
Associated Targets(non-human)
tRNA (guanine-N(1)-)-methyltransferase 44 Activities
Haemophilus influenzae 8812 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: | 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: 355.44 | Molecular Weight (Monoisotopic): 355.2008 | AlogP: 1.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.25 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.03 | CX LogP: -0.32 | CX LogD: -2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -1.29 |
References
| 1. Wilkinson AJ, Ooi N, Finlayson J, Lee VE, Lyth D, Maskew KS, Newman R, Orr D, Ansell K, Birchall K, Canning P, Coombs P, Fusani L, McIver E, Pisco J, Ireland PM, Jenkins C, Norville IH, Southern SJ, Cowan R, Hall G, Kettleborough C, Savage VJ, Cooper IR.. (2023) Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors., 90 [PMID:37187252] [10.1016/j.bmcl.2023.129331] |
Source
Source(1):