| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094656
Max Phase: Preclinical
Molecular Formula: C16H15ClFN5
Molecular Weight: 331.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n(-c2cc(C)c(Nc3ccc(F)c(Cl)c3)nn2)n1
Standard InChI: InChI=1S/C16H15ClFN5/c1-9-6-15(23-11(3)7-10(2)22-23)20-21-16(9)19-12-4-5-14(18)13(17)8-12/h4-8H,1-3H3,(H,19,21)
Standard InChI Key: XIXDCZSXBCBMFJ-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: 331.78 | Molecular Weight (Monoisotopic): 331.1000 | AlogP: 4.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.99 | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -2.75 |
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):