| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4085993
Max Phase: Preclinical
Molecular Formula: C20H33NO
Molecular Weight: 303.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C2[C@H](/C=C(\C)C(=O)NCCC(C)C)CC[C@@H](C)[C@H]2CC1
Standard InChI: InChI=1S/C20H33NO/c1-13(2)10-11-21-20(22)16(5)12-17-8-6-14(3)18-9-7-15(4)19(17)18/h12-14,17-18H,6-11H2,1-5H3,(H,21,22)/b16-12+/t14-,17+,18-/m1/s1
Standard InChI Key: DIZAKGFPLKJSPV-JZGALHJVSA-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: 303.49 | Molecular Weight (Monoisotopic): 303.2562 | AlogP: 4.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: 1.41 |
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):