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ID: ALA3339112
Max Phase: Preclinical
Molecular Formula: C21H19F3N4O2
Molecular Weight: 416.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)Nc1cc(C2(C(F)(F)F)CC2)nn1-c1ccccc1
Standard InChI: InChI=1S/C21H19F3N4O2/c1-30-16-10-6-5-9-15(16)25-19(29)26-18-13-17(20(11-12-20)21(22,23)24)27-28(18)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H2,25,26,29)
Standard InChI Key: KSNBEOPAVLDAQF-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 |
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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: 416.40 | Molecular Weight (Monoisotopic): 416.1460 | AlogP: 5.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.68 | CX Basic pKa: 0.95 | CX LogP: 4.97 | CX LogD: 4.97 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -1.40 |
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):