| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA540106
Max Phase: Preclinical
Molecular Formula: C15H20ClN3OS
Molecular Weight: 289.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCc1cnc(S)n1[C@H]1COc2ccccc2C1.Cl
Standard InChI: InChI=1S/C15H19N3OS.ClH/c1-16-7-6-12-9-17-15(20)18(12)13-8-11-4-2-3-5-14(11)19-10-13;/h2-5,9,13,16H,6-8,10H2,1H3,(H,17,20);1H/t13-;/m1./s1
Standard InChI Key: FGICZIJAFQLUJS-BTQNPOSSSA-N
Associated Targets(Human)
Dopamine beta-hydroxylase 131 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: 289.40 | Molecular Weight (Monoisotopic): 289.1249 | AlogP: 2.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.08 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.91 | CX Basic pKa: 9.99 | CX LogP: 1.61 | CX LogD: 1.05 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -0.47 |
References
| 1. Beliaev A, Learmonth DA, Soares-da-Silva P.. (2006) Synthesis and biological evaluation of novel, peripherally selective chromanyl imidazolethione-based inhibitors of dopamine beta-hydroxylase., 49 (3): [PMID:16451083] [10.1021/jm051051f] |
Source
Source(1):