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ID: ALA2420530
Max Phase: Preclinical
Molecular Formula: C15H12ClF2NO2
Molecular Weight: 311.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1Cl)Nc1cccc(OC(F)F)c1
Standard InChI: InChI=1S/C15H12ClF2NO2/c16-13-7-2-1-4-10(13)8-14(20)19-11-5-3-6-12(9-11)21-15(17)18/h1-7,9,15H,8H2,(H,19,20)
Standard InChI Key: DRZALQOLHALGMY-UHFFFAOYSA-N
Associated Targets(Human)
Kir3.1/Kir3.4 583 Activities
Kir3.1/Kir3.2 445 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: 311.72 | Molecular Weight (Monoisotopic): 311.0525 | AlogP: 4.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.54 | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: -2.43 |
References
| 1. Ramos-Hunter SJ, Engers DW, Kaufmann K, Du Y, Lindsley CW, Weaver CD, Sulikowski GA.. (2013) Discovery and SAR of a novel series of GIRK1/2 and GIRK1/4 activators., 23 (18): [PMID:23916258] [10.1016/j.bmcl.2013.07.002] |
Source
Source(1):