| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5084258
Max Phase: Preclinical
Molecular Formula: C17H15ClF3N5
Molecular Weight: 381.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2cc(Cl)cc(C(F)(F)F)c2)nc(-n2nc(C)cc2C)n1
Standard InChI: InChI=1S/C17H15ClF3N5/c1-9-5-15(24-16(22-9)26-11(3)4-10(2)25-26)23-14-7-12(17(19,20)21)6-13(18)8-14/h4-8H,1-3H3,(H,22,23,24)
Standard InChI Key: RPJNHTMYEQCRSU-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: 381.79 | Molecular Weight (Monoisotopic): 381.0968 | AlogP: 5.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.42 | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -2.41 |
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):