| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA382946
Max Phase: Preclinical
Molecular Formula: C21H18Cl2N2O4
Molecular Weight: 433.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)c1ccccc1
Standard InChI: InChI=1S/C21H18Cl2N2O4/c22-16-6-7-18(19(23)10-16)21(13-25-9-8-24-14-25)28-12-17(29-21)11-27-20(26)15-4-2-1-3-5-15/h1-10,14,17H,11-13H2/t17-,21-/m0/s1
Standard InChI Key: OYTQFYBMBBVDPN-UWJYYQICSA-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: 433.29 | Molecular Weight (Monoisotopic): 432.0644 | AlogP: 4.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.42 | CX LogP: 5.17 | CX LogD: 5.14 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -0.23 |
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):