| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4127730
Max Phase: Preclinical
Molecular Formula: C23H22BrIN2
Molecular Weight: 406.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1/C(=C/c2ccc3cc(Br)ccc3[n+]2CC)C=Cc2ccccc21.[I-]
Standard InChI: InChI=1S/C23H22BrN2.HI/c1-3-25-20(12-9-17-7-5-6-8-22(17)25)16-21-13-10-18-15-19(24)11-14-23(18)26(21)4-2;/h5-16H,3-4H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: BASDQVHEJAXLNE-UHFFFAOYSA-M
Associated Targets(non-human)
Alpha-1 adrenergic receptor 91 Activities
Mus musculus 284745 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 |
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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: 406.35 | Molecular Weight (Monoisotopic): 405.0961 | AlogP: 5.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 7.12 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.37 | CX LogD: 1.37 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -0.46 |
References
| 1. Krause-Heuer AM, Fraser-Spears R, Dobrowolski JC, Ashford ME, Wyatt NA, Roberts MP, Gould GG, Cheah WC, Ng CKL, Bhadbhade M, Zhang B, Greguric I, Wheate NJ, Kumar N, Koek W, Callaghan PD, Daws LC, Fraser BH.. (2017) Evaluation of the antidepressant therapeutic potential of isocyanine and pseudoisocyanine analogues of the organic cation decynium-22., 137 [PMID:28624702] [10.1016/j.ejmech.2017.06.011] |
Source
Source(1):