| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5090801
Max Phase: Preclinical
Molecular Formula: C17H16FN5O2
Molecular Weight: 341.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2cc(C(=O)O)ccc2F)nc(-n2nc(C)cc2C)n1
Standard InChI: InChI=1S/C17H16FN5O2/c1-9-7-15(20-14-8-12(16(24)25)4-5-13(14)18)21-17(19-9)23-11(3)6-10(2)22-23/h4-8H,1-3H3,(H,24,25)(H,19,20,21)
Standard InChI Key: NGIDGTBXJDINCI-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: 341.35 | Molecular Weight (Monoisotopic): 341.1288 | AlogP: 3.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.93 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.89 | CX Basic pKa: 2.40 | CX LogP: 3.11 | CX LogD: 0.64 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -2.22 |
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):