| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA127885
Max Phase: Preclinical
Molecular Formula: C21H27NO5S
Molecular Weight: 405.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)N(C)[C@@H]1c2cc(OCc3ccccc3)ccc2OC(C)(C)[C@H]1O
Standard InChI: InChI=1S/C21H27NO5S/c1-5-28(24,25)22(4)19-17-13-16(26-14-15-9-7-6-8-10-15)11-12-18(17)27-21(2,3)20(19)23/h6-13,19-20,23H,5,14H2,1-4H3/t19-,20+/m1/s1
Standard InChI Key: MSKWAZCFXKMVSS-UXHICEINSA-N
Associated Targets(Human)
Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) 185 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: 405.52 | Molecular Weight (Monoisotopic): 405.1610 | AlogP: 3.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.23 | CX Basic pKa: | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.80 | Np Likeness Score: -0.08 |
References
| 1. Gerlach U, Brendel J, Lang HJ, Paulus EF, Weidmann K, Brüggemann A, Busch AE, Suessbrich H, Bleich M, Greger R.. (2001) Synthesis and activity of novel and selective I(Ks)-channel blockers., 44 (23): [PMID:11689069] [10.1021/jm0109255] |
Source
Source(1):