| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA557372
Max Phase: Preclinical
Molecular Formula: C14H17ClN4O3S
Molecular Weight: 320.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCc1cnc(S)n1[C@H]1COc2c(cccc2[N+](=O)[O-])C1
Standard InChI: InChI=1S/C14H16N4O3S.ClH/c15-5-4-10-7-16-14(22)17(10)11-6-9-2-1-3-12(18(19)20)13(9)21-8-11;/h1-3,7,11H,4-6,8,15H2,(H,16,22);1H/t11-;/m1./s1
Standard InChI Key: HVLBPQNUSRCVPE-RFVHGSKJSA-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: 320.37 | Molecular Weight (Monoisotopic): 320.0943 | AlogP: 1.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.21 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.42 | CX Basic pKa: 9.93 | CX LogP: 1.33 | CX LogD: 1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -0.63 |
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):