| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA543123
Max Phase: Preclinical
Molecular Formula: C9H12BrN3
Molecular Weight: 161.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.NC1=NCCN1c1ccccc1
Standard InChI: InChI=1S/C9H11N3.BrH/c10-9-11-6-7-12(9)8-4-2-1-3-5-8;/h1-5H,6-7H2,(H2,10,11);1H
Standard InChI Key: QUGCNOGJAZTLAY-UHFFFAOYSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 Activities
Glutamate [NMDA] receptor 933 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Amine oxidase, copper containing 450 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Amine oxidase, copper containing 122 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: 161.21 | Molecular Weight (Monoisotopic): 161.0953 | AlogP: 0.82 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.62 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.01 | CX LogP: 1.17 | CX LogD: -1.03 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.66 | Np Likeness Score: -0.99 |
References
| 1. Scherz MW, Fialeix M, Fischer JB, Reddy NL, Server AC, Sonders MS, Tester BC, Weber E, Wong ST, Keana JF.. (1990) Synthesis and structure-activity relationships of N,N'-di-o-tolylguanidine analogues, high-affinity ligands for the haloperidol-sensitive sigma receptor., 33 (9): [PMID:1975275] [10.1021/jm00171a016] |
| 2. Inoue T, Morita M, Tojo T, Nagashima A, Moritomo A, Miyake H.. (2013) Novel 1H-imidazol-2-amine derivatives as potent and orally active vascular adhesion protein-1 (VAP-1) inhibitors for diabetic macular edema treatment., 21 (13): [PMID:23664164] [10.1016/j.bmc.2013.04.011] |
Source
Source(1):