| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA536504
Max Phase: Preclinical
Molecular Formula: C15H18ClF2N3S
Molecular Weight: 309.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCc1cnc(S)n1[C@H]1CCc2c(F)cc(F)cc2C1
Standard InChI: InChI=1S/C15H17F2N3S.ClH/c16-10-5-9-6-11(1-2-13(9)14(17)7-10)20-12(3-4-18)8-19-15(20)21;/h5,7-8,11H,1-4,6,18H2,(H,19,21);1H/t11-;/m0./s1
Standard InChI Key: RYPWUVWGANPBMN-MERQFXBCSA-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: 309.38 | Molecular Weight (Monoisotopic): 309.1111 | AlogP: 2.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.84 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.33 | CX Basic pKa: 9.93 | CX LogP: 2.49 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -0.78 |
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):