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PALMYRROLINONE
ID: ALA1782853
Max Phase: Preclinical
Molecular Formula: C12H15NO4
Molecular Weight: 237.25
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Palmyrrolinone
Synonyms from Alternative Forms(1):
Canonical SMILES: COC(/C=C/CO)=C/C(=O)N1C(=O)C=C[C@@H]1C
Standard InChI: InChI=1S/C12H15NO4/c1-9-5-6-11(15)13(9)12(16)8-10(17-2)4-3-7-14/h3-6,8-9,14H,7H2,1-2H3/b4-3+,10-8+/t9-/m0/s1
Standard InChI Key: VHHVNQCXHWHJGF-VVQVOPMGSA-N
Associated Targets(Human)
NCI-H460 60772 Activities
Associated Targets(non-human)
Biomphalaria glabrata 78 Activities
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Candida albicans 78123 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: 237.25 | Molecular Weight (Monoisotopic): 237.1001 | AlogP: 0.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.21 | CX Basic pKa: | CX LogP: -0.19 | CX LogD: -0.19 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.44 | Np Likeness Score: 1.96 |
References
| 1. Pereira AR, Etzbach L, Engene N, Müller R, Gerwick WH.. (2011) Molluscicidal metabolites from an assemblage of Palmyra Atoll cyanobacteria., 74 (5): [PMID:21473610] [10.1021/np200106b] |
Source
Source(1):