| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4533807
Max Phase: Preclinical
Molecular Formula: C23H33NO3
Molecular Weight: 371.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@H]3C(=O)/C(=C\NCCO)C(=O)[C@]1(C)[C@H]23
Standard InChI: InChI=1S/C23H33NO3/c1-6-14(3)19-15(4)11-16-9-13(2)10-17-20(16)23(19,5)22(27)18(21(17)26)12-24-7-8-25/h6,11-13,16-17,19-20,24-25H,7-10H2,1-5H3/b14-6+,18-12+/t13-,16-,17-,19+,20-,23+/m1/s1
Standard InChI Key: KXMSGRJOTFHUTA-SWOZMIEOSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily M member 8 1168 Activities
Associated Targets(non-human)
Histoplasma capsulatum 403 Activities
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Candida albicans 78123 Activities
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Aspergillus fumigatus 16427 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 371.52 | Molecular Weight (Monoisotopic): 371.2460 | AlogP: 3.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.34 | Np Likeness Score: 1.57 |
References
| 1. Lin Z, Phadke S, Lu Z, Beyhan S, Abdel Aziz MH, Reilly C, Schmidt EW.. (2018) Onydecalins, Fungal Polyketides with Anti- Histoplasma and Anti-TRP Activity., 81 (12): [PMID:30507122] [10.1021/acs.jnatprod.7b01067] |
Source
Source(1):