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ID: ALA3339100
Max Phase: Preclinical
Molecular Formula: C20H18F2N4O2
Molecular Weight: 384.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)Nc2cc(C3CC3(F)F)nn2-c2ccccc2)cc1
Standard InChI: InChI=1S/C20H18F2N4O2/c1-28-15-9-7-13(8-10-15)23-19(27)24-18-11-17(16-12-20(16,21)22)25-26(18)14-5-3-2-4-6-14/h2-11,16H,12H2,1H3,(H2,23,24,27)
Standard InChI Key: TUOHHLXYYCXSDC-UHFFFAOYSA-N
Associated Targets(Human)
Kir3.1/Kir3.2 445 Activities
Kir3.1/Kir3.4 583 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Properties
| Molecular Weight: 384.39 | Molecular Weight (Monoisotopic): 384.1398 | AlogP: 4.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.50 | CX Basic pKa: 1.34 | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.42 |
References
| 1. Wen W, Wu W, Weaver CD, Lindsley CW.. (2014) Discovery of potent and selective GIRK1/2 modulators via 'molecular switches' within a series of 1-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)ureas., 24 (21): [PMID:25264075] [10.1016/j.bmcl.2014.08.061] |
Source
Source(1):