| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA538087
Max Phase: Preclinical
Molecular Formula: C15H19Cl2N3O2S
Molecular Weight: 339.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cl)c2c(c1)C[C@@H](n1c(CCN)cnc1S)CO2.Cl
Standard InChI: InChI=1S/C15H18ClN3O2S.ClH/c1-20-12-5-9-4-11(8-21-14(9)13(16)6-12)19-10(2-3-17)7-18-15(19)22;/h5-7,11H,2-4,8,17H2,1H3,(H,18,22);1H/t11-;/m1./s1
Standard InChI Key: VDHPXPZKQOBXQW-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: 339.85 | Molecular Weight (Monoisotopic): 339.0808 | AlogP: 2.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.30 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.38 | CX Basic pKa: 9.92 | CX LogP: 1.84 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -0.36 |
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):