| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA536737
Max Phase: Preclinical
Molecular Formula: C15H20ClN3O2S
Molecular Weight: 305.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1OC[C@H](n1c(CCN)cnc1S)C2.Cl
Standard InChI: InChI=1S/C15H19N3O2S.ClH/c1-19-13-4-2-3-10-7-12(9-20-14(10)13)18-11(5-6-16)8-17-15(18)21;/h2-4,8,12H,5-7,9,16H2,1H3,(H,17,21);1H/t12-;/m1./s1
Standard InChI Key: PTEWRUHJUIPYKI-UTONKHPSSA-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: 305.40 | Molecular Weight (Monoisotopic): 305.1198 | AlogP: 1.86 | #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: 7.74 | CX Basic pKa: 9.93 | CX LogP: 1.23 | CX LogD: 0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -0.24 |
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):