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ID: ALA5275681
Max Phase: Preclinical
Molecular Formula: C17H22N4O
Molecular Weight: 298.39
Associated Items:
Representations
Canonical SMILES: CC(C)(CNc1ccc(C(N)=O)cn1)c1cccc(CN)c1
Standard InChI: InChI=1S/C17H22N4O/c1-17(2,14-5-3-4-12(8-14)9-18)11-21-15-7-6-13(10-20-15)16(19)22/h3-8,10H,9,11,18H2,1-2H3,(H2,19,22)(H,20,21)
Standard InChI Key: HCKZSLBARGVRKK-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
tRNA (guanine-N(1)-)-methyltransferase 44 Activities
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Haemophilus influenzae 8812 Activities
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Escherichia coli 133304 Activities
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Neisseria gonorrhoeae 1461 Activities
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Acinetobacter baumannii 41033 Activities
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Bacillus subtilis 32866 Activities
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Francisella tularensis 38 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus epidermidis 22802 Activities
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Burkholderia cepacia 649 Activities
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Enterococcus faecium 13803 Activities
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Streptococcus pneumoniae 31063 Activities
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Moraxella catarrhalis 3334 Activities
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Yersinia pestis 750 Activities
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Coxiella burnetii 223 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: 298.39 | Molecular Weight (Monoisotopic): 298.1794 | AlogP: 2.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.03 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 1.56 | CX LogD: -0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -1.32 |
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):