ID: ALA2229479
Max Phase: Preclinical
Molecular Formula: C17H22O3
Molecular Weight: 274.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)O[C@]2(C)CC[C@@H]1[C@@H](OC(=O)c1ccccc1)C2
Standard InChI: InChI=1S/C17H22O3/c1-16(2)13-9-10-17(3,20-16)11-14(13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14+,17-/m1/s1
Standard InChI Key: WCGLYLQIMDKIJX-JKIFEVAISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 274.36 | Molecular Weight (Monoisotopic): 274.1569 | AlogP: 3.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.53 | 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: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: 2.01 |
| 1. Barton AF, Dell B, Knight AR.. (2010) Herbicidal activity of cineole derivatives., 58 (18): [PMID:20715837] [10.1021/jf101827v] |
Source(1):
