| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4111499
Max Phase: Preclinical
Molecular Formula: C16H15ClO3
Molecular Weight: 290.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(C=O)ccc1OCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C16H15ClO3/c1-2-19-16-9-13(10-18)5-8-15(16)20-11-12-3-6-14(17)7-4-12/h3-10H,2,11H2,1H3
Standard InChI Key: RKDKWRMABXGUPQ-UHFFFAOYSA-N
Associated Targets(Human)
Neurokinin 2 receptor 3341 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: 290.75 | Molecular Weight (Monoisotopic): 290.0710 | AlogP: 4.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.69 |
References
| 1. (2013) Nitrogen-containing heterocyclic compound and use thereof, |
Source
Source(1):