| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204619
Max Phase: Preclinical
Molecular Formula: C21H26BrN3O
Molecular Weight: 416.36
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4[11CH3])CC2N(C)C1
Standard InChI: InChI=1S/C21H26BrN3O/c1-5-25(6-2)21(26)13-10-15-14-8-7-9-17-19(14)16(20(22)24(17)4)11-18(15)23(3)12-13/h7-10,13,18H,5-6,11-12H2,1-4H3/t13-,18?/m1/s1/i4-1
Standard InChI Key: KLMFUBCMJSPRPY-VJVAEEBKSA-N
Associated Targets(Human)
Serotonin 2 (5-HT2) receptor 282 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: 416.36 | Molecular Weight (Monoisotopic): 415.1259 | AlogP: 3.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 28.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.84 | CX LogP: 2.97 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: 0.45 |
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):