| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4099378
Max Phase: Preclinical
Molecular Formula: C23H30BrNO
Molecular Weight: 416.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C2[C@H](/C=C(\C)C(=O)NCCc3ccc(Br)cc3)CC[C@@H](C)[C@H]2CC1
Standard InChI: InChI=1S/C23H30BrNO/c1-15-4-8-19(22-16(2)5-11-21(15)22)14-17(3)23(26)25-13-12-18-6-9-20(24)10-7-18/h6-7,9-10,14-15,19,21H,4-5,8,11-13H2,1-3H3,(H,25,26)/b17-14+/t15-,19+,21-/m1/s1
Standard InChI Key: CQIMLMYPHBOQSL-RFIQQHCTSA-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: 416.40 | Molecular Weight (Monoisotopic): 415.1511 | AlogP: 5.83 | #Rotatable Bonds: 5 |
| 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: 5.80 | CX LogD: 5.80 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: 0.96 |
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):