| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2426704
Max Phase: Preclinical
Molecular Formula: C17H18O3
Molecular Weight: 270.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)[C@@H]2C[C@H]1C(/C=C/c1ccc(O)c(O)c1)=CC2=O
Standard InChI: InChI=1S/C17H18O3/c1-17(2)12-9-13(17)15(19)8-11(12)5-3-10-4-6-14(18)16(20)7-10/h3-8,12-13,18,20H,9H2,1-2H3/b5-3+/t12-,13+/m0/s1
Standard InChI Key: YNGFLSBWLRHNBO-ZTGIWPAFSA-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: 270.33 | Molecular Weight (Monoisotopic): 270.1256 | AlogP: 3.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: 1.92 |
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):