| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5080805
Max Phase: Preclinical
Molecular Formula: C16H22N6O2
Molecular Weight: 330.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(N[C@H]2CC[C@@H]([N+](=O)[O-])CC2)nc(-n2nc(C)cc2C)n1
Standard InChI: InChI=1S/C16H22N6O2/c1-10-9-15(18-13-4-6-14(7-5-13)22(23)24)19-16(17-10)21-12(3)8-11(2)20-21/h8-9,13-14H,4-7H2,1-3H3,(H,17,18,19)/t13-,14+
Standard InChI Key: XQMPVWWYJURNSC-OKILXGFUSA-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: 330.39 | Molecular Weight (Monoisotopic): 330.1804 | AlogP: 2.59 | #Rotatable Bonds: 4 |
| 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: 9.26 | CX Basic pKa: 2.71 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -2.02 |
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):