ID: ALA3408297
Chembl Id: CHEMBL3408297
Cas Number: 359715-57-4
PubChem CID: 9816895
Max Phase: Preclinical
Molecular Formula: C10H11BrN2O2
Molecular Weight: 271.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1=NCC(COc2ccccc2Br)O1
Standard InChI: InChI=1S/C10H11BrN2O2/c11-8-3-1-2-4-9(8)14-6-7-5-13-10(12)15-7/h1-4,7H,5-6H2,(H2,12,13)
Standard InChI Key: GUVAJKCAUCHQID-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 271.11 | Molecular Weight (Monoisotopic): 270.0004 | AlogP: 1.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.56 | CX LogP: 2.15 | CX LogD: 1.76 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.91 | Np Likeness Score: -0.02 |
| 1. 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] |
| 2. 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] |
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