| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4590425
Max Phase: Preclinical
Molecular Formula: C23H25ClN6O4
Molecular Weight: 484.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(N2CCC3(CCN(C[C@@H](O)c4ccc5c(c4Cl)Cn4nnnc4-5)CC3)C2=O)COC1=O
Standard InChI: InChI=1S/C23H25ClN6O4/c1-13-17(12-34-21(13)32)29-9-6-23(22(29)33)4-7-28(8-5-23)11-18(31)15-3-2-14-16(19(15)24)10-30-20(14)25-26-27-30/h2-3,18,31H,4-12H2,1H3/t18-/m1/s1
Standard InChI Key: ISFIRMKOWDAWGE-GOSISDBHSA-N
Associated Targets(non-human)
ATP-sensitive inward rectifier potassium channel 1 313 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 484.94 | Molecular Weight (Monoisotopic): 484.1626 | AlogP: 1.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.68 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.07 | CX Basic pKa: 8.05 | CX LogP: 1.09 | CX LogD: 0.34 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.55 | Np Likeness Score: -0.64 |
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):