| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA538332
Max Phase: Preclinical
Molecular Formula: C13H16ClN3O2S
Molecular Weight: 277.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCc1cnc(S)n1[C@H]1COc2ccc(O)cc2C1
Standard InChI: InChI=1S/C13H15N3O2S.ClH/c14-5-10-6-15-13(19)16(10)9-3-8-4-11(17)1-2-12(8)18-7-9;/h1-2,4,6,9,17H,3,5,7,14H2,(H,15,19);1H/t9-;/m1./s1
Standard InChI Key: BNYCCLXEDIXUBA-SBSPUUFOSA-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: 277.35 | Molecular Weight (Monoisotopic): 277.0885 | AlogP: 1.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.30 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.42 | CX Basic pKa: 8.74 | CX LogP: 0.96 | CX LogD: 0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -0.06 |
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):