| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5079951
Max Phase: Preclinical
Molecular Formula: C16H24N6
Molecular Weight: 300.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(N[C@H]2CC[C@@H](N)CC2)nc(-n2nc(C)cc2C)n1
Standard InChI: InChI=1S/C16H24N6/c1-10-9-15(19-14-6-4-13(17)5-7-14)20-16(18-10)22-12(3)8-11(2)21-22/h8-9,13-14H,4-7,17H2,1-3H3,(H,18,19,20)/t13-,14+
Standard InChI Key: KNCSGEOLFXIXKO-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: 300.41 | Molecular Weight (Monoisotopic): 300.2062 | AlogP: 2.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.65 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.45 | CX LogP: 1.65 | CX LogD: -1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -2.01 |
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):