| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1801272
Max Phase: Preclinical
Molecular Formula: C22H21BrN2O
Molecular Weight: 409.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Brc1ccc(C2(CC3CCOCC3)c3ccccc3-c3nccn32)cc1
Standard InChI: InChI=1S/C22H21BrN2O/c23-18-7-5-17(6-8-18)22(15-16-9-13-26-14-10-16)20-4-2-1-3-19(20)21-24-11-12-25(21)22/h1-8,11-12,16H,9-10,13-15H2
Standard InChI Key: UWCXLWPOSUKSGW-UHFFFAOYSA-N
Associated Targets(Human)
NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
Associated Targets(non-human)
Plasma (10718 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Abcb1 Multidrug resistance protein 1 (79 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus (775804 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 409.33 | Molecular Weight (Monoisotopic): 408.0837 | AlogP: 5.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.64 | CX LogP: 4.98 | CX LogD: 4.97 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -0.23 |
References
| 1. Trotter BW, Nanda KK, Manley PJ, Uebele VN, Condra CL, Gotter AL, Menzel K, Henault M, Stocco R, Renger JJ, Hartman GD, Bilodeau MT.. (2010) Tricyclic imidazole antagonists of the Neuropeptide S Receptor., 20 (15): [PMID:20615693] [10.1016/j.bmcl.2010.04.016] |
Source
Source(1):