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ID: ALA500281
Max Phase: Preclinical
Molecular Formula: C9H15NO3
Molecular Weight: 185.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCNC(=O)[C@H](O)C(C)(C)CO
Standard InChI: InChI=1S/C9H15NO3/c1-4-5-10-8(13)7(12)9(2,3)6-11/h1,7,11-12H,5-6H2,2-3H3,(H,10,13)/t7-/m0/s1
Standard InChI Key: QEHVPEYPZVKGEZ-ZETCQYMHSA-N
Associated Targets(non-human)
Escherichia coli (133304 Activities)
coaA Pantothenate kinase (64 Activities)
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Candida albicans (78123 Activities)
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Cryptococcus neoformans (21258 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Acinetobacter baumannii (41033 Activities)
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Staphylococcus aureus (210822 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: 185.22 | Molecular Weight (Monoisotopic): 185.1052 | AlogP: -0.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.41 | CX Basic pKa: | CX LogP: -0.84 | CX LogD: -0.84 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.50 | Np Likeness Score: 0.06 |
References
| 1. Mercer AC, Meier JL, Hur GH, Smith AR, Burkart MD.. (2008) Antibiotic evaluation and in vivo analysis of alkynyl Coenzyme A antimetabolites in Escherichia coli., 18 (22): [PMID:18701278] [10.1016/j.bmcl.2008.07.078] |
| 2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of Stellenbosch University (South Africa) compounds, [10.6019/CHEMBL4513148] |
Source
Source(2):