| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA469731
Max Phase: Preclinical
Molecular Formula: C14H13ClN4
Molecular Weight: 272.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](Nc1cc(Cl)nc2ccnn12)c1ccccc1
Standard InChI: InChI=1S/C14H13ClN4/c1-10(11-5-3-2-4-6-11)17-14-9-12(15)18-13-7-8-16-19(13)14/h2-10,17H,1H3/t10-/m0/s1
Standard InChI Key: BVPWVKUKBFNUNQ-JTQLQIEISA-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: 272.74 | Molecular Weight (Monoisotopic): 272.0829 | AlogP: 3.56 | #Rotatable Bonds: 3 |
| 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: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -1.76 |
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):