| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5083279
Max Phase: Preclinical
Molecular Formula: C18H20N6O2
Molecular Weight: 352.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(NCCc2ccc([N+](=O)[O-])cc2)nc(-n2nc(C)cc2C)n1
Standard InChI: InChI=1S/C18H20N6O2/c1-12-11-17(21-18(20-12)23-14(3)10-13(2)22-23)19-9-8-15-4-6-16(7-5-15)24(25)26/h4-7,10-11H,8-9H2,1-3H3,(H,19,20,21)
Standard InChI Key: WEOHZKHGAWZHDV-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: 352.40 | Molecular Weight (Monoisotopic): 352.1648 | AlogP: 3.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.72 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -2.15 |
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):