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ID: ALA4544141
Max Phase: Preclinical
Molecular Formula: C24H24N6O4
Molecular Weight: 460.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1OCc2cc(C3CN4CCN(C(=O)Cc5ccc(-n6cnnn6)cc5)CC4CO3)ccc21
Standard InChI: InChI=1S/C24H24N6O4/c31-23(9-16-1-4-19(5-2-16)30-15-25-26-27-30)29-8-7-28-12-22(33-14-20(28)11-29)17-3-6-21-18(10-17)13-34-24(21)32/h1-6,10,15,20,22H,7-9,11-14H2
Standard InChI Key: GYSFRDBPWHCPRD-UHFFFAOYSA-N
Associated Targets(Human)
ATP-sensitive inward rectifier potassium channel 1 862 Activities
HERG 29587 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 460.49 | Molecular Weight (Monoisotopic): 460.1859 | AlogP: 1.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.68 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.76 | CX Basic pKa: 5.09 | CX LogP: 1.32 | CX LogD: 1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.53 | Np Likeness Score: -1.39 |
References
| 1. Aretz CD, Vadukoot AK, Hopkins CR.. (2019) Discovery of Small Molecule Renal Outer Medullary Potassium (ROMK) Channel Inhibitors: A Brief History of Medicinal Chemistry Approaches To Develop Novel Diuretic Therapeutics., 62 (19): [PMID:31034224] [10.1021/acs.jmedchem.8b01891] |
Source
Source(1):