| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4103910
Max Phase: Preclinical
Molecular Formula: C21H34N2O2
Molecular Weight: 346.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C2[C@H](/C=C(\C)C(=O)NCCN3CCOCC3)CC[C@@H](C)[C@H]2CC1
Standard InChI: InChI=1S/C21H34N2O2/c1-15-4-6-18(20-16(2)5-7-19(15)20)14-17(3)21(24)22-8-9-23-10-12-25-13-11-23/h14-15,18-19H,4-13H2,1-3H3,(H,22,24)/b17-14+/t15-,18+,19-/m1/s1
Standard InChI Key: OPIFYJPCQJSGJM-KFQSXEOQSA-N
Associated Targets(Human)
PBMC 10003 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: 346.52 | Molecular Weight (Monoisotopic): 346.2620 | AlogP: 3.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.18 | CX LogP: 2.81 | CX LogD: 2.79 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: 0.46 |
References
| 1. Egbewande FA, Nilsson N, White JM, Coster MJ, Davis RA.. (2017) The design, synthesis, and anti-inflammatory evaluation of a drug-like library based on the natural product valerenic acid., 27 (14): [PMID:28558967] [10.1016/j.bmcl.2017.05.021] |
Source
Source(1):