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ID: ALA4165878
Max Phase: Preclinical
Molecular Formula: C21H30O4
Molecular Weight: 346.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C#CC1=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)CC/C=C(\C)CCC=C(C)C
Standard InChI: InChI=1S/C21H30O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17-13-18(22)20(24)21(25)19(17)23/h7,9,13,18-25H,4-6,8,10H2,1-3H3/b15-9+/t18-,19-,20-,21-/m1/s1
Standard InChI Key: CADYTUXNRNXAES-NYJGJKORSA-N
Associated Targets(Human)
PANC-1 6144 Activities
NCI-H1299 3248 Activities
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HeLa S3 477 Activities
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A549 127892 Activities
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HT-29 80576 Activities
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THP-1 11052 Activities
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HL-60 67320 Activities
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Jurkat 10389 Activities
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ACHN 49357 Activities
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OS-RC-2 487 Activities
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786-0 47912 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Aspergillus niger 16508 Activities
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Mucor racemosus 46 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus spizizenii 1898 Activities
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Kocuria rhizophila 337 Activities
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Mycolicibacterium smegmatis 8003 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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Xanthomonas campestris 200 Activities
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Proteus vulgaris 5823 Activities
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Acholeplasma laidlawii 17 Activities
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Candida albicans 78123 Activities
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dengue virus type 2 2400 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: 346.47 | Molecular Weight (Monoisotopic): 346.2144 | AlogP: 2.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.58 | CX Basic pKa: | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: 1.99 |
References
| 1. Sakai K, Hirose T, Iwatsuki M, Chinen T, Kimura T, Suga T, Nonaka K, Nakashima T, Sunazuka T, Usui T, Asami Y, O Mura S, Shiomi K.. (2018) Pestynol, an Antifungal Compound Discovered Using a Saccharomyces cerevisiae 12geneΔ0HSR-iERG6-Based Assay., 81 (7): [PMID:29975062] [10.1021/acs.jnatprod.8b00200] |
| 2. Wang J, Liang Z, Li K, Yang B, Liu Y, Fang W, Tang L, Zhou X.. (2020) Ene-yne Hydroquinones from a Marine-derived Strain of the Fungus Pestalotiopsis neglecta with Effects on Liver X Receptor Alpha., 83 (4): [PMID:32283019] [10.1021/acs.jnatprod.0c00050] |
Source
Source(1):