| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5081876
Max Phase: Preclinical
Molecular Formula: C19H21N7O2
Molecular Weight: 379.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(Nc3cc(C)nc(-n4nc(C)cc4C)n3)[nH]c2cc1OC
Standard InChI: InChI=1S/C19H21N7O2/c1-10-7-17(24-19(20-10)26-12(3)6-11(2)25-26)23-18-21-13-8-15(27-4)16(28-5)9-14(13)22-18/h6-9H,1-5H3,(H2,20,21,22,23,24)
Standard InChI Key: QXZWZORWYJKSIO-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: 379.42 | Molecular Weight (Monoisotopic): 379.1757 | AlogP: 3.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.77 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.97 | CX Basic pKa: 6.86 | CX LogP: 2.97 | CX LogD: 2.86 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.67 |
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):