| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5189175
Max Phase: Preclinical
Molecular Formula: C22H33N5O2S
Molecular Weight: 431.61
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCCCN(C)C(=O)c2cnc(SC)n2C)CC1
Standard InChI: InChI=1S/C22H33N5O2S/c1-24(21(28)19-17-23-22(30-4)25(19)2)11-7-8-12-26-13-15-27(16-14-26)18-9-5-6-10-20(18)29-3/h5-6,9-10,17H,7-8,11-16H2,1-4H3
Standard InChI Key: MBEBZYYQDJWIQE-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-1a adrenergic receptor 8359 Activities
Associated Targets(non-human)
Serotonin 1a (5-HT1a) receptor 8655 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 431.61 | Molecular Weight (Monoisotopic): 431.2355 | AlogP: 2.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 53.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.87 | CX LogP: 2.79 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.75 |
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):