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ID: ALA268734
Max Phase: Preclinical
Molecular Formula: C10H11FN2
Molecular Weight: 178.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(F)c(C2=NCCN2)c1
Standard InChI: InChI=1S/C10H11FN2/c1-7-2-3-9(11)8(6-7)10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H,12,13)
Standard InChI Key: NXWHIOQBGWJKSH-UHFFFAOYSA-N
Associated Targets(Human)
Nischarin 304 Activities
Adrenergic receptor alpha-2 812 Activities
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Associated Targets(non-human)
Nischarin 241 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: 178.21 | Molecular Weight (Monoisotopic): 178.0906 | AlogP: 1.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.39 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.64 | CX LogP: 1.88 | CX LogD: 1.44 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.69 | Np Likeness Score: -1.12 |
References
| 1. Baurin N, Vangrevelinghe E, Morin-Allory L, Mérour JY, Renard P, Payard M, Guillaumet G, Marot C.. (2000) 3D-QSAR CoMFA study on imidazolinergic I(2) ligands: a significant model through a combined exploration of structural diversity and methodology., 43 (6): [PMID:10737743] [10.1021/jm991124t] |
| 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] |
| 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):