| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA201952
Max Phase: Preclinical
Molecular Formula: C20H17BrCl2N2O3
Molecular Weight: 484.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc([C@@]2(Cn3ccnc3)OC[C@H](COc3ccc(Br)cc3)O2)c(Cl)c1
Standard InChI: InChI=1S/C20H17BrCl2N2O3/c21-14-1-4-16(5-2-14)26-10-17-11-27-20(28-17,12-25-8-7-24-13-25)18-6-3-15(22)9-19(18)23/h1-9,13,17H,10-12H2/t17-,20-/m0/s1
Standard InChI Key: FGSKNRQPUTXJPG-PXNSSMCTSA-N
Associated Targets(non-human)
Large conductance calcium-activated potassium channel 44 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: 484.18 | Molecular Weight (Monoisotopic): 481.9800 | AlogP: 5.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 45.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.42 | CX LogP: 5.78 | CX LogD: 5.75 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -0.41 |
References
| 1. Power EC, Ganellin CR, Benton DC.. (2006) Partial structures of ketoconazole as modulators of the large conductance calcium-activated potassium channel (BK(Ca))., 16 (4): [PMID:16359866] [10.1016/j.bmcl.2005.11.001] |
Source
Source(1):