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ID: ALA1213481
Max Phase: Preclinical
Molecular Formula: C4H4O2
Molecular Weight: 84.07
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Cycloprop-2-Enecarboxylic Acid
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(O)C1C=C1
Standard InChI: InChI=1S/C4H4O2/c5-4(6)3-1-2-3/h1-3H,(H,5,6)
Standard InChI Key: DBWAQSJZNKRLLE-UHFFFAOYSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Staphylococcus 1598 Activities
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Escherichia 30 Activities
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Shigella 221 Activities
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Serratia 189 Activities
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Micrococcus 119 Activities
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Bacillus 868 Activities
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Corynebacterium 58 Activities
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Salmonella 646 Activities
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Proteus 150 Activities
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Pseudomonas 460 Activities
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Klebsiella 302 Activities
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Candida 1648 Activities
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Saccharomyces 57 Activities
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Enterococcus 1748 Activities
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Mycobacterium 258 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: 84.07 | Molecular Weight (Monoisotopic): 84.0211 | AlogP: 0.26 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: 0.19 | CX LogD: -2.87 |
| Aromatic Rings: 0 | Heavy Atoms: 6 | QED Weighted: 0.46 | Np Likeness Score: 0.69 |
References
| 1. Matsuura M, Saikawa Y, Inui K, Nakae K, Igarashi M, Hashimoto K, Nakata M.. (2009) Identification of the toxic trigger in mushroom poisoning., 5 (7): [PMID:19465932] [10.1038/nchembio.179] |
| 2. Wakimoto T, Abe I. (2012) Labile natural products, 3 (8): [10.1039/C2MD20016C] |
Source
Source(1):