| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1162920
Max Phase: Preclinical
Molecular Formula: C16H20ClF2N3O
Molecular Weight: 307.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCc1cnc(C)n1[C@H]1COc2c(F)cc(F)cc2C1.Cl
Standard InChI: InChI=1S/C16H19F2N3O.ClH/c1-10-20-8-13(3-4-19-2)21(10)14-6-11-5-12(17)7-15(18)16(11)22-9-14;/h5,7-8,14,19H,3-4,6,9H2,1-2H3;1H/t14-;/m1./s1
Standard InChI Key: CMBXCQUEDONNAM-PFEQFJNWSA-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: 307.34 | Molecular Weight (Monoisotopic): 307.1496 | AlogP: 2.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.08 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.85 | CX LogP: 1.77 | CX LogD: -0.73 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: -0.63 |
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):