ID: ALA2270297
Max Phase: Preclinical
Molecular Formula: C15H16O3
Molecular Weight: 244.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1C(=O)C[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
Standard InChI: InChI=1S/C15H16O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-11,13-14H,1-6H2/t10-,11-,13-,14-/m0/s1
Standard InChI Key: KNQLJJDOGQIMMT-IMIFBBOLSA-N
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| Natural Product: Yes | 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: 244.29 | Molecular Weight (Monoisotopic): 244.1099 | AlogP: 2.20 | #Rotatable Bonds: 0 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.37 | Np Likeness Score: 2.86 |
| 1. Macías FA, Galindo JC, Castellano D, Velasco RF.. (2000) Sesquiterpene lactones with potential use as natural herbicide models. 2. guaianolides., 48 (11): [PMID:11087474] [10.1021/jf0005364] |
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