| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA288139
Max Phase: Preclinical
Molecular Formula: C13H22N2
Molecular Weight: 206.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CC(NC(C2CC2)C2CC2)=NC1C
Standard InChI: InChI=1S/C13H22N2/c1-8-7-12(14-9(8)2)15-13(10-3-4-10)11-5-6-11/h8-11,13H,3-7H2,1-2H3,(H,14,15)
Standard InChI Key: MMBBLZBWERBHTI-UHFFFAOYSA-N
Associated Targets(Human)
Nischarin 304 Activities
Monoamine oxidase 395 Activities
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Adrenergic receptor alpha-2 812 Activities
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Associated Targets(non-human)
Nischarin 241 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 |
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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: 206.33 | Molecular Weight (Monoisotopic): 206.1783 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 24.39 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.75 | CX LogP: 2.17 | CX LogD: -0.20 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.75 | Np Likeness Score: -0.08 |
References
| 1. Schann S, Bruban V, Pompermayer K, Feldman J, Pfeiffer B, Renard P, Scalbert E, Bousquet P, Ehrhardt JD.. (2001) Synthesis and biological evaluation of pyrrolinic isosteres of rilmenidine. Discovery of cis-/trans-dicyclopropylmethyl-(4,5-dimethyl-4,5-dihydro-3H-pyrrol-2-yl)-amine (LNP 509), an I1 imidazoline receptor selective ligand with hypotensive activity., 44 (10): [PMID:11334568] [10.1021/jm001111b] |
| 2. Gasparik V, Greney H, Schann S, Feldman J, Fellmann L, Ehrhardt JD, Bousquet P.. (2015) Synthesis and biological evaluation of 2-aryliminopyrrolidines as selective ligands for I1 imidazoline receptors: discovery of new sympatho-inhibitory hypotensive agents with potential beneficial effects in metabolic syndrome., 58 (2): [PMID:25521963] [10.1021/jm501456p] |
Source
Source(1):