| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA541640
Max Phase: Preclinical
Molecular Formula: C16H20ClF2N3S
Molecular Weight: 323.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCCc1cnc(S)n1[C@H]1CCc2c(F)cc(F)cc2C1
Standard InChI: InChI=1S/C16H19F2N3S.ClH/c17-11-6-10-7-12(3-4-14(10)15(18)8-11)21-13(2-1-5-19)9-20-16(21)22;/h6,8-9,12H,1-5,7,19H2,(H,20,22);1H/t12-;/m0./s1
Standard InChI Key: QQVUNODKINFUFG-YDALLXLXSA-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: 323.41 | Molecular Weight (Monoisotopic): 323.1268 | AlogP: 3.07 | #Rotatable Bonds: 4 |
| 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: 7.58 | CX Basic pKa: 10.05 | CX LogP: 3.01 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.61 |
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):