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ID: ALA3330599
Max Phase: Preclinical
Molecular Formula: C20H29N5O3
Molecular Weight: 387.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
Standard InChI: InChI=1S/C20H29N5O3/c1-3-28-18-9-5-4-8-17(18)24-14-12-23(13-15-24)10-6-7-11-25-20(27)22(2)19(26)16-21-25/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3
Standard InChI Key: PKEBCPIHEMJZIG-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: 387.48 | Molecular Weight (Monoisotopic): 387.2270 | AlogP: 0.94 | #Rotatable Bonds: 8 |
| 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: 2.15 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.59 |
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):