ID: ALA450558
Chembl Id: CHEMBL450558
Cas Number: 148077-10-5
PubChem CID: 6436279
Max Phase: Preclinical
Molecular Formula: C14H20O3
Molecular Weight: 236.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)CCCCC/C=C/C1=C(C)C(=O)OC1
Standard InChI: InChI=1S/C14H20O3/c1-11(15)8-6-4-3-5-7-9-13-10-17-14(16)12(13)2/h7,9H,3-6,8,10H2,1-2H3/b9-7+
Standard InChI Key: LYDASAJHAHFJTL-VQHVLOKHSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 236.31 | Molecular Weight (Monoisotopic): 236.1412 | AlogP: 2.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.47 | CX Basic pKa: ┄ | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.50 | Np Likeness Score: 2.03 |
| 1. Wang Y, Gloer JB, Scott JA, Malloch D.. (1993) Appenolides A-C: three new antifungal furanones from the coprophilous fungus Podospora appendiculata., 56 (3): [PMID:8482945] [10.1021/np50093a005] |
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