| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273180
Max Phase: Preclinical
Molecular Formula: C12H19BrN2O2
Molecular Weight: 222.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.NCC1(c2cc(O)c(O)cc2N)CCCC1
Standard InChI: InChI=1S/C12H18N2O2.BrH/c13-7-12(3-1-2-4-12)8-5-10(15)11(16)6-9(8)14;/h5-6,15-16H,1-4,7,13-14H2;1H
Standard InChI Key: GNKIGAUBOKXOGO-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: 222.29 | Molecular Weight (Monoisotopic): 222.1368 | AlogP: 1.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.50 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.06 | CX Basic pKa: 9.33 | CX LogP: 0.66 | CX LogD: -0.92 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.35 | Np Likeness Score: 0.95 |
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):