| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4096155
Max Phase: Preclinical
Molecular Formula: C18H29NO2
Molecular Weight: 291.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCNC(=O)/C(C)=C/[C@@H]1CC[C@@H](C)[C@H]2CCC(C)=C12
Standard InChI: InChI=1S/C18H29NO2/c1-12-5-7-15(17-13(2)6-8-16(12)17)11-14(3)18(20)19-9-10-21-4/h11-12,15-16H,5-10H2,1-4H3,(H,19,20)/b14-11+/t12-,15+,16-/m1/s1
Standard InChI Key: PEHVCDBCDQKVJU-HHGDAPPASA-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: 291.44 | Molecular Weight (Monoisotopic): 291.2198 | AlogP: 3.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.48 | Np Likeness Score: 1.19 |
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):