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ID: ALA198796
Max Phase: Preclinical
Molecular Formula: C13H28NO4P
Molecular Weight: 293.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCC(CP(=O)(O)C(C)N)C(=O)O
Standard InChI: InChI=1S/C13H28NO4P/c1-3-4-5-6-7-8-9-12(13(15)16)10-19(17,18)11(2)14/h11-12H,3-10,14H2,1-2H3,(H,15,16)(H,17,18)
Standard InChI Key: OWSWHFVHBUVQOR-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 (82097 Activities)
Associated Targets(non-human)
pepN Aminopeptidase N (5 Activities)
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Candida albicans (78123 Activities)
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Cryptococcus neoformans (21258 Activities)
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Escherichia coli (133304 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: 293.34 | Molecular Weight (Monoisotopic): 293.1756 | AlogP: 3.01 | #Rotatable Bonds: 11 |
| Polar Surface Area: 100.62 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.06 | CX Basic pKa: 9.87 | CX LogP: 1.08 | CX LogD: -1.38 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.40 | Np Likeness Score: 0.68 |
References
| 1. Yang KW, Golich FC, Sigdel TK, Crowder MW.. (2005) Phosphinate, sulfonate, and sulfonamidate dipeptides as potential inhibitors of Escherichia coli aminopeptidase N., 15 (23): [PMID:16168644] [10.1016/j.bmcl.2005.08.055] |
| 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 MMV (CH) - Pandemic Response Box, [10.6019/CHEMBL4513161] |
Source
Source(2):