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ID: ALA3330598
Max Phase: Preclinical
Molecular Formula: C20H29N5O4
Molecular Weight: 403.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)c(OC)c1
Standard InChI: InChI=1S/C20H29N5O4/c1-22-19(26)15-21-25(20(22)27)9-5-4-8-23-10-12-24(13-11-23)17-7-6-16(28-2)14-18(17)29-3/h6-7,14-15H,4-5,8-13H2,1-3H3
Standard InChI Key: MZRJFLMQUPZISJ-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: 403.48 | Molecular Weight (Monoisotopic): 403.2220 | AlogP: 0.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.83 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.04 | CX LogP: 1.63 | CX LogD: 0.90 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -1.38 |
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):