| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA513544
Max Phase: Preclinical
Molecular Formula: C20H17ClN4
Molecular Weight: 348.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1cc(NC(Cc2ccccc2)c2ccccc2)n2nccc2n1
Standard InChI: InChI=1S/C20H17ClN4/c21-18-14-20(25-19(24-18)11-12-22-25)23-17(16-9-5-2-6-10-16)13-15-7-3-1-4-8-15/h1-12,14,17,23H,13H2
Standard InChI Key: CDXMPTUQZHBUNX-UHFFFAOYSA-N
Associated Targets(Human)
Small conductance calcium-activated potassium channel protein 3 139 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: 348.84 | Molecular Weight (Monoisotopic): 348.1142 | AlogP: 4.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.31 | CX LogP: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.23 |
References
| 1. Gentles RG, Hu S, Huang Y, Grant-Young K, Poss MA, Andres C, Fiedler T, Knox R, Lodge N, Weaver CD, Harden DG.. (2008) Preliminary SAR studies on non-apamin-displacing 4-(aminomethylaryl)pyrrazolopyrimidine K(Ca) channel blockers., 18 (20): [PMID:18824351] [10.1016/j.bmcl.2008.08.026] |
Source
Source(1):