| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA553489
Max Phase: Preclinical
Molecular Formula: C13H14ClF2N3OS
Molecular Weight: 297.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCc1cnc(S)n1[C@H]1COc2c(F)cc(F)cc2C1
Standard InChI: InChI=1S/C13H13F2N3OS.ClH/c14-8-1-7-2-9(6-19-12(7)11(15)3-8)18-10(4-16)5-17-13(18)20;/h1,3,5,9H,2,4,6,16H2,(H,17,20);1H/t9-;/m1./s1
Standard InChI Key: GCBXQHCQBIPUBN-SBSPUUFOSA-N
Associated Targets(Human)
Dopamine beta-hydroxylase 131 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 297.33 | Molecular Weight (Monoisotopic): 297.0747 | AlogP: 2.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.07 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.88 | CX Basic pKa: 8.74 | CX LogP: 1.59 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -0.84 |
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):