| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2092861
Max Phase: Preclinical
Molecular Formula: C12H16N2
Molecular Weight: 188.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](Cc1ccccc1)C1=NCCN1
Standard InChI: InChI=1S/C12H16N2/c1-10(12-13-7-8-14-12)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m0/s1
Standard InChI Key: HMVNAMVZVZPOCS-JTQLQIEISA-N
Associated Targets(Human)
Nischarin 304 Activities
Monoamine oxidase 395 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 1.87 | #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: 10.74 | CX LogP: 2.19 | CX LogD: -0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.77 | Np Likeness Score: 0.08 |
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. Del Bello F, Bargelli V, Cifani C, Gratteri P, Bazzicalupi C, Diamanti E, Giannella M, Mammoli V, Matucci R, Micioni Di Bonaventura MV, Piergentili A, Quaglia W, Pigini M.. (2015) Antagonism/Agonism modulation to build novel antihypertensives selectively triggering i1-imidazoline receptor activation., 6 (5): [PMID:26005521] [10.1021/acsmedchemlett.5b00115] |
| 4. 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):