| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA512698
Max Phase: Preclinical
Molecular Formula: C13H10ClN5O2
Molecular Weight: 303.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(CNc2cc(Cl)nc3ccnn23)cc1
Standard InChI: InChI=1S/C13H10ClN5O2/c14-11-7-13(18-12(17-11)5-6-16-18)15-8-9-1-3-10(4-2-9)19(20)21/h1-7,15H,8H2
Standard InChI Key: ZGQJODSAGCOFGG-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: 303.71 | Molecular Weight (Monoisotopic): 303.0523 | AlogP: 2.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.31 | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: -2.05 |
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):