| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA202526
Max Phase: Preclinical
Molecular Formula: C25H27Cl2N3O3
Molecular Weight: 488.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc([C@@]2(Cn3ccnc3)OC[C@H](COc3ccc(N4CCCCC4)cc3)O2)c(Cl)c1
Standard InChI: InChI=1S/C25H27Cl2N3O3/c26-19-4-9-23(24(27)14-19)25(17-29-13-10-28-18-29)32-16-22(33-25)15-31-21-7-5-20(6-8-21)30-11-2-1-3-12-30/h4-10,13-14,18,22H,1-3,11-12,15-17H2/t22-,25-/m0/s1
Standard InChI Key: HTACOOJQQCGHSS-DHLKQENFSA-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: 488.42 | Molecular Weight (Monoisotopic): 487.1429 | AlogP: 5.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.75 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.59 | CX LogP: 5.97 | CX LogD: 5.92 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -0.62 |
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):