| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4080571
Max Phase: Preclinical
Molecular Formula: C22H28FNO
Molecular Weight: 341.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C2[C@H](/C=C(\C)C(=O)NCc3ccc(F)cc3)CC[C@@H](C)[C@H]2CC1
Standard InChI: InChI=1S/C22H28FNO/c1-14-4-8-18(21-15(2)5-11-20(14)21)12-16(3)22(25)24-13-17-6-9-19(23)10-7-17/h6-7,9-10,12,14,18,20H,4-5,8,11,13H2,1-3H3,(H,24,25)/b16-12+/t14-,18+,20-/m1/s1
Standard InChI Key: DAVUQBKACMLZJU-IGXOHMADSA-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: 341.47 | Molecular Weight (Monoisotopic): 341.2155 | AlogP: 5.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: 0.64 |
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):