| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4174695
Max Phase: Preclinical
Molecular Formula: C18H17ClN4O4S
Molecular Weight: 420.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)n1
Standard InChI: InChI=1S/C18H17ClN4O4S/c1-11-3-4-13(18(24)20-10-17-21-12(2)22-27-17)9-16(11)28(25,26)23-15-7-5-14(19)6-8-15/h3-9,23H,10H2,1-2H3,(H,20,24)
Standard InChI Key: DKFKIHZPQKGGTE-UHFFFAOYSA-N
Associated Targets(Human)
ATP-sensitive inward rectifier potassium channel 1 862 Activities
HERG 29587 Activities
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Associated Targets(non-human)
ATP-sensitive inward rectifier potassium channel 1 313 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 420.88 | Molecular Weight (Monoisotopic): 420.0659 | AlogP: 3.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.79 | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -2.66 |
References
| 1. Sammons MF, Kharade SV, Filipski KJ, Boehm M, Smith AC, Shavnya A, Fernando DP, Dowling MS, Carpino PA, Castle NA, Zellmer SG, Antonio BM, Gosset JR, Carlo A, Denton JS.. (2018) Discovery and in Vitro Optimization of 3-Sulfamoylbenzamides as ROMK Inhibitors., 9 (2): [PMID:29456800] [10.1021/acsmedchemlett.7b00481] |
Source
Source(1):