| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186652
Max Phase: Preclinical
Molecular Formula: C12H12N2O3
Molecular Weight: 232.24
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c([N+](=O)[O-])ccn2C)cc1
Standard InChI: InChI=1S/C12H12N2O3/c1-13-8-7-11(14(15)16)12(13)9-3-5-10(17-2)6-4-9/h3-8H,1-2H3
Standard InChI Key: OJCJBEGQDJAGGU-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 7 (5-HT7) receptor 5576 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 232.24 | Molecular Weight (Monoisotopic): 232.0848 | AlogP: 2.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.60 | Np Likeness Score: -0.87 |
References
| 1. Fu H, Rong J, Chen Z, Zhou J, Collier T, Liang SH.. (2022) Positron Emission Tomography (PET) Imaging Tracers for Serotonin Receptors., 65 (16.0): [PMID:35939391] [10.1021/acs.jmedchem.2c00633] |
Source
Source(1):