| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273182
Max Phase: Preclinical
Molecular Formula: C11H20Br2N2O2
Molecular Weight: 211.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.C[N+](C)(C)CCc1cc(O)c(O)cc1N.[Br-]
Standard InChI: InChI=1S/C11H18N2O2.2BrH/c1-13(2,3)5-4-8-6-10(14)11(15)7-9(8)12;;/h6-7H,4-5,12H2,1-3H3,(H-,14,15);2*1H
Standard InChI Key: CBGUEOFGRWFLRB-UHFFFAOYSA-N
Associated Targets(non-human)
Catechol O-methyltransferase 651 Activities
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: 211.28 | Molecular Weight (Monoisotopic): 211.1441 | AlogP: 0.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.85 | CX Basic pKa: 4.41 | CX LogP: -3.40 | CX LogD: -3.24 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.30 | Np Likeness Score: 1.29 |
References
| 1. Borchardt RT, Smissman EE, Nerland D, Reid JR.. (1976) Catechol O-methyltransferase. 7. Affinity labeling with the oxidation products of 6-aminodopamine., 19 (1): [PMID:1246049] [10.1021/jm00223a007] |
Source
Source(1):