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ID: ALA3339116
Max Phase: Preclinical
Molecular Formula: C21H22N4O
Molecular Weight: 346.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)Nc2cc(C3(C)CC3)nn2-c2ccccc2)cc1
Standard InChI: InChI=1S/C21H22N4O/c1-15-8-10-16(11-9-15)22-20(26)23-19-14-18(21(2)12-13-21)24-25(19)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H2,22,23,26)
Standard InChI Key: OVCOPXWOWOLMKZ-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: 346.43 | Molecular Weight (Monoisotopic): 346.1794 | AlogP: 4.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 1.85 | CX LogP: 5.27 | CX LogD: 5.27 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.36 |
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):