| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA566469
Max Phase: Preclinical
Molecular Formula: C22H22N2
Molecular Weight: 314.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCCCN(Cc1ccccc1)Cc1ccc2ccccc2c1
Standard InChI: InChI=1S/C22H22N2/c23-14-6-7-15-24(17-19-8-2-1-3-9-19)18-20-12-13-21-10-4-5-11-22(21)16-20/h1-5,8-13,16H,6-7,15,17-18H2
Standard InChI Key: LUOWOCACBZBWAD-UHFFFAOYSA-N
Associated Targets(non-human)
Neurokinin 2 receptor 373 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: 314.43 | Molecular Weight (Monoisotopic): 314.1783 | AlogP: 5.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 27.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.23 | CX LogP: 4.69 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -1.05 |
References
| 1. Valant C, Maillet E, Bourguignon JJ, Bucher B, Utard V, Galzi JL, Hibert M.. (2009) Allosteric functional switch of neurokinin A-mediated signaling at the neurokinin NK2 receptor: structural exploration., 52 (19): [PMID:19746979] [10.1021/jm900671k] |
Source
Source(1):