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ID: ALA2425260
Max Phase: Preclinical
Molecular Formula: C9H12N2O4
Molecular Weight: 212.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
Standard InChI: InChI=1S/C9H12N2O4/c12-7(13)4-5-9(15)11-3-1-2-6(11)8(14)10-5/h5-6H,1-4H2,(H,10,14)(H,12,13)/t5-,6-/m0/s1
Standard InChI Key: PBWKYOKRCLSNEK-WDSKDSINSA-N
Associated Targets(non-human)
Trichophyton rubrum 3646 Activities
Penicillium expansum 70 Activities
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Candida tropicalis 8381 Activities
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Candida albicans 78123 Activities
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Aspergillus tubingensis 150 Activities
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Aspergillus niger 16508 Activities
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Aspergillus fumigatus 16427 Activities
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Aspergillus flavus 8875 Activities
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Staphylococcus epidermidis 22802 Activities
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Staphylococcus aureus 210822 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella pneumoniae 43867 Activities
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Escherichia coli 133304 Activities
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Bacillus subtilis 32866 Activities
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Bacillus spizizenii 1898 Activities
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Saccharomyces cerevisiae 19171 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
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Mechanisms of Action
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Properties
| Molecular Weight: 212.21 | Molecular Weight (Monoisotopic): 212.0797 | AlogP: -1.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.71 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: -1.44 | CX LogD: -4.56 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.61 | Np Likeness Score: 0.86 |
References
| 1. Challa C, Kumar N, John M, Lankalapalli RS. (2013) A comparative study of antimicrobial properties of cyclo(l-Pro- l-Asp) with its 2-ketopiperazine analog, [10.1007/s00044-013-0836-5] |
| 2. Lee S, Tamayo-Castillo G, Pang C, Clardy J, Cao S, Kim KH.. (2016) Diketopiperazines from Costa Rican endolichenic fungus Colpoma sp. CR1465A., 26 (10): [PMID:27080179] [10.1016/j.bmcl.2016.03.115] |
Source
Source(1):