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ID: ALA3339110
Max Phase: Preclinical
Molecular Formula: C21H16F6N4O
Molecular Weight: 454.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)Nc1cc(C2(C(F)(F)F)CC2)nn1-c1ccccc1
Standard InChI: InChI=1S/C21H16F6N4O/c22-20(23,24)14-8-4-5-9-15(14)28-18(32)29-17-12-16(19(10-11-19)21(25,26)27)30-31(17)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H2,28,29,32)
Standard InChI Key: WBMPGDMASYFORS-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: 454.37 | Molecular Weight (Monoisotopic): 454.1228 | AlogP: 6.13 | #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: 10.82 | CX Basic pKa: 0.95 | CX LogP: 6.00 | CX LogD: 6.00 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -1.49 |
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):