| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA370867
Max Phase: Preclinical
Molecular Formula: C20H19Cl2N3O3
Molecular Weight: 420.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(OC[C@H]2CO[C@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
Standard InChI: InChI=1S/C20H19Cl2N3O3/c21-14-1-6-18(19(22)9-14)20(12-25-8-7-24-13-25)27-11-17(28-20)10-26-16-4-2-15(23)3-5-16/h1-9,13,17H,10-12,23H2/t17-,20-/m0/s1
Standard InChI Key: JJAHMLRQDQLJJE-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: 420.30 | Molecular Weight (Monoisotopic): 419.0803 | AlogP: 4.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.43 | CX LogP: 4.18 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -0.28 |
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):