| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1907831
Max Phase: Preclinical
Molecular Formula: C12H16N2
Molecular Weight: 188.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CC1=NCCN1)c1ccccc1
Standard InChI: InChI=1S/C12H16N2/c1-10(9-12-13-7-8-14-12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m1/s1
Standard InChI Key: DTPSERSDLDHWEK-SNVBAGLBSA-N
Associated Targets(Human)
Nischarin 304 Activities
Monoamine oxidase 395 Activities
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Associated Targets(non-human)
Adrenergic receptor alpha-2 3313 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Nischarin 241 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: 188.27 | Molecular Weight (Monoisotopic): 188.1313 | AlogP: 2.18 | #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: 10.69 | CX LogP: 1.94 | CX LogD: -0.43 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.77 | Np Likeness Score: -0.21 |
References
| 1. Gentili F, Bousquet P, Brasili L, Dontenwill M, Feldman J, Ghelfi F, Giannella M, Piergentili A, Quaglia W, Pigini M.. (2003) Imidazoline binding sites (IBS) profile modulation: key role of the bridge in determining I1-IBS or I2-IBS selectivity within a series of 2-phenoxymethylimidazoline analogues., 46 (11): [PMID:12747788] [10.1021/jm021113r] |
| 2. Nicolotti O, Carotti A, Carrieri A, Pigini M, Gentili F, Brasili L, Giannella M, Quaglia W, Piergentili A, Bousquet P, Dontenwill M. (2004) Alpha2-Adrenergic Receptors in Intestinal Epithelial Cells: Mechanisms of Signaling, Role, and Regulation, 13 (3): [10.1007/s00044-004-0023-9] |
| 3. Vucicevic J, Srdic-Rajic T, Pieroni M, Laurila JM, Perovic V, Tassini S, Azzali E, Costantino G, Glisic S, Agbaba D, Scheinin M, Nikolic K, Radi M, Veljkovic N.. (2016) A combined ligand- and structure-based approach for the identification of rilmenidine-derived compounds which synergize the antitumor effects of doxorubicin., 24 (14): [PMID:27265687] [10.1016/j.bmc.2016.05.043] |
Source
Source(1):