| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2426698
Max Phase: Preclinical
Molecular Formula: C16H17NO
Molecular Weight: 239.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)[C@@H]2C[C@H]1C(/C=C/c1ccccn1)=CC2=O
Standard InChI: InChI=1S/C16H17NO/c1-16(2)13-10-14(16)15(18)9-11(13)6-7-12-5-3-4-8-17-12/h3-9,13-14H,10H2,1-2H3/b7-6+/t13-,14+/m0/s1
Standard InChI Key: VVDRJSCTFNMXOQ-HYLRALAJSA-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: 239.32 | Molecular Weight (Monoisotopic): 239.1310 | AlogP: 3.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.69 | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: 0.78 |
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):