| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4072446
Max Phase: Preclinical
Molecular Formula: C22H29NO
Molecular Weight: 323.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C2[C@H](/C=C(\C)C(=O)NCc3ccccc3)CC[C@@H](C)[C@H]2CC1
Standard InChI: InChI=1S/C22H29NO/c1-15-9-11-19(21-16(2)10-12-20(15)21)13-17(3)22(24)23-14-18-7-5-4-6-8-18/h4-8,13,15,19-20H,9-12,14H2,1-3H3,(H,23,24)/b17-13+/t15-,19+,20-/m1/s1
Standard InChI Key: IRAOESAINDQEIG-UUOLGLRASA-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: 323.48 | Molecular Weight (Monoisotopic): 323.2249 | AlogP: 5.02 | #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: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: 0.98 |
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):