| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2426707
Max Phase: Preclinical
Molecular Formula: C18H20O4
Molecular Weight: 300.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C2=CC(=O)[C@H]3C[C@@H]2C3(C)C)cc(O)c1O
Standard InChI: InChI=1S/C18H20O4/c1-18(2)12-9-13(18)14(19)8-11(12)5-4-10-6-15(20)17(21)16(7-10)22-3/h4-8,12-13,20-21H,9H2,1-3H3/b5-4+/t12-,13+/m0/s1
Standard InChI Key: ITCSXIQQWJYZHT-QITAHTHBSA-N
Associated Targets(non-human)
Cortical neurone 598 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 300.35 | Molecular Weight (Monoisotopic): 300.1362 | AlogP: 3.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.37 | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.21 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: 1.94 |
References
| 1. Ju C, Song S, Hwang S, Kim C, Kim M, Gu J, Oh YK, Lee K, Kwon J, Lee K, Kim WK, Choi Y.. (2013) Discovery of novel (1S)-(-)-verbenone derivatives with anti-oxidant and anti-ischemic effects., 23 (19): [PMID:23953190] [10.1016/j.bmcl.2013.07.038] |
Source
Source(1):