| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3330600
Max Phase: Preclinical
Molecular Formula: C21H30FN5O3
Molecular Weight: 419.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCCF)CC2)c1=O
Standard InChI: InChI=1S/C21H30FN5O3/c1-24-20(28)17-23-27(21(24)29)11-5-4-10-25-12-14-26(15-13-25)18-7-2-3-8-19(18)30-16-6-9-22/h2-3,7-8,17H,4-6,9-16H2,1H3
Standard InChI Key: JRPAZCAZXFNBAT-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor alpha-1 948 Activities
Serotonin 1a (5-HT1a) receptor 14969 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 419.50 | Molecular Weight (Monoisotopic): 419.2333 | AlogP: 1.28 | #Rotatable Bonds: 10 |
| 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: 8.11 | CX LogP: 2.05 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -1.52 |
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):