| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3330597
Max Phase: Preclinical
Molecular Formula: C19H27N5O3
Molecular Weight: 373.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)cc1
Standard InChI: InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)10-4-3-9-22-11-13-23(14-12-22)16-5-7-17(27-2)8-6-16/h5-8,15H,3-4,9-14H2,1-2H3
Standard InChI Key: JUMNVQSOWQLVGD-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor alpha-1 948 Activities
Serotonin 1a (5-HT1a) receptor 14969 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: 373.46 | Molecular Weight (Monoisotopic): 373.2114 | AlogP: 0.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.60 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.36 | CX LogP: 1.79 | CX LogD: 0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -1.48 |
References
| 1. Kumar JS, Majo VJ, Prabhakaran J, Mann JJ.. (2014) Synthesis and evaluation of arylpiperazines derivatives of 3,5-dioxo-(2H,4H)-1,2,4-triazine as 5-HT1AR ligands., 24 (19): [PMID:25182564] [10.1016/j.bmcl.2014.07.048] |
Source
Source(1):