| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4104798
Max Phase: Preclinical
Molecular Formula: C22H30N2O
Molecular Weight: 338.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C2[C@H](/C=C(\C)C(=O)NCCc3ccccn3)CC[C@@H](C)[C@H]2CC1
Standard InChI: InChI=1S/C22H30N2O/c1-15-7-9-18(21-16(2)8-10-20(15)21)14-17(3)22(25)24-13-11-19-6-4-5-12-23-19/h4-6,12,14-15,18,20H,7-11,13H2,1-3H3,(H,24,25)/b17-14+/t15-,18+,20-/m1/s1
Standard InChI Key: GGLYYGLRTMUIDR-YMIIJLGTSA-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: 338.50 | Molecular Weight (Monoisotopic): 338.2358 | AlogP: 4.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.99 | 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: 4.55 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: 0.57 |
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):