| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094693
Max Phase: Preclinical
Molecular Formula: C15H12ClFN4O
Molecular Weight: 318.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2cc(Cl)ccc2F)nc(-c2coc(C)n2)n1
Standard InChI: InChI=1S/C15H12ClFN4O/c1-8-5-14(20-12-6-10(16)3-4-11(12)17)21-15(18-8)13-7-22-9(2)19-13/h3-7H,1-2H3,(H,18,20,21)
Standard InChI Key: NJGZWTMMPFTMCP-UHFFFAOYSA-N
Associated Targets(non-human)
Small conductance calcium-activated potassium channel protein 2 74 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 318.74 | Molecular Weight (Monoisotopic): 318.0684 | AlogP: 4.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.70 | CX Basic pKa: 1.82 | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.87 |
References
| 1. El-Sayed NS, Nam YW, Egorova PA, Nguyen HM, Orfali R, Rahman MA, Yang G, Wulff H, Bezprozvanny I, Parang K, Zhang M.. (2022) Structure-Activity Relationship Study of Subtype-Selective Positive Modulators of KCa2 Channels., 65 (1.0): [PMID:34962403] [10.1021/acs.jmedchem.1c01473] |
Source
Source(1):