| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA541901
Max Phase: Preclinical
Molecular Formula: C15H20ClN3S
Molecular Weight: 273.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCc1cnc(S)n1[C@H]1CCc2ccccc2C1
Standard InChI: InChI=1S/C15H19N3S.ClH/c16-8-7-14-10-17-15(19)18(14)13-6-5-11-3-1-2-4-12(11)9-13;/h1-4,10,13H,5-9,16H2,(H,17,19);1H/t13-;/m0./s1
Standard InChI Key: SJYQDZZUZFMHOF-ZOWNYOTGSA-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: 273.41 | Molecular Weight (Monoisotopic): 273.1300 | AlogP: 2.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.84 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.12 | CX Basic pKa: 9.94 | CX LogP: 2.18 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | 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):