ID: ALA2252756
Chembl Id: CHEMBL2252756
PubChem CID: 11414696
Max Phase: Preclinical
Molecular Formula: C15H16O5
Molecular Weight: 276.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2c(cc1OC)C1=C(CC(=O)O1)C(C)(C)O2
Standard InChI: InChI=1S/C15H16O5/c1-15(2)9-6-13(16)19-14(9)8-5-11(17-3)12(18-4)7-10(8)20-15/h5,7H,6H2,1-4H3
Standard InChI Key: OVROFNPZPAQCIG-UHFFFAOYSA-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: 276.29 | Molecular Weight (Monoisotopic): 276.0998 | AlogP: 2.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.31 | CX LogD: 1.31 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: 1.39 |
| 1. Szczepanik M, Obara R, Szumny A, Gabryś B, Halarewicz-Pacan A, Nawrot J, Wawrzeńczyk C.. (2005) Synthesis and insect antifeedant activity of precocene derivatives with lactone moiety., 53 (15): [PMID:16028972] [10.1021/jf058034j] |
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