| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4286421
Max Phase: Preclinical
Molecular Formula: C19H25N3O
Molecular Weight: 311.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-n2ncc3c2CCCC3CCN2CCOCC2)cc1
Standard InChI: InChI=1S/C19H25N3O/c1-2-6-17(7-3-1)22-19-8-4-5-16(18(19)15-20-22)9-10-21-11-13-23-14-12-21/h1-3,6-7,15-16H,4-5,8-14H2
Standard InChI Key: NTRXRHOREDBYQW-UHFFFAOYSA-N
Associated Targets(Human)
Sigma intracellular receptor 2 973 Activities
Sigma opioid receptor 6358 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: 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: 311.43 | Molecular Weight (Monoisotopic): 311.1998 | AlogP: 3.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.22 | CX LogP: 3.06 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -1.50 |
References
| 1. Díaz JL, Corbera J, Cuberes R, Contijoch M, Enrech R, Yeste S, Montero A, Dordal A, Monroy X, Almansa C.. (2017) Pyrazolo[3,4-d]pyrimidines as sigma-1 receptor ligands for the treatment of pain. Part 1: 4-acylamino derivatives., 8 (6): [PMID:30108834] [10.1039/C7MD00077D] |
Source
Source(1):