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ID: ALA3339114
Max Phase: Preclinical
Molecular Formula: C21H21FN4O
Molecular Weight: 364.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)Nc2cc(C3(C)CC3)nn2-c2ccccc2)ccc1F
Standard InChI: InChI=1S/C21H21FN4O/c1-14-12-15(8-9-17(14)22)23-20(27)24-19-13-18(21(2)10-11-21)25-26(19)16-6-4-3-5-7-16/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24,27)
Standard InChI Key: XBRDFDHQDNGPAA-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 |
|---|
Properties
| Molecular Weight: 364.42 | Molecular Weight (Monoisotopic): 364.1699 | AlogP: 5.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.45 | CX Basic pKa: 1.85 | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -1.74 |
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):