| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA556569
Max Phase: Preclinical
Molecular Formula: C14H16ClF2N3OS
Molecular Weight: 311.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCc1cnc(S)n1[C@@H]1COc2c(F)cc(F)cc2C1
Standard InChI: InChI=1S/C14H15F2N3OS.ClH/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21;/h3,5-6,11H,1-2,4,7,17H2,(H,18,21);1H/t11-;/m0./s1
Standard InChI Key: CKRDOSZCFINPAD-MERQFXBCSA-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: 311.36 | Molecular Weight (Monoisotopic): 311.0904 | AlogP: 2.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.07 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.13 | CX Basic pKa: 9.92 | CX LogP: 1.68 | CX LogD: 1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -0.68 |
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):