ID: ALA5218761
Chembl Id: CHEMBL5218761
PubChem CID: 168299022
Max Phase: Preclinical
Molecular Formula: C19H30N4O3S
Molecular Weight: 394.54
Associated Items:
Canonical SMILES: Cc1ccccc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
Standard InChI: InChI=1S/C19H30N4O3S/c1-16-7-9-22(10-8-16)27(25,26)23-13-11-21(12-14-23)15-19(24)20-18-6-4-3-5-17(18)2/h3-6,16H,7-15H2,1-2H3,(H,20,24)
Standard InChI Key: DEXHCTRUDVRVGY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 394.54 | Molecular Weight (Monoisotopic): 394.2039 | AlogP: 1.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.96 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.64 | CX Basic pKa: 5.07 | CX LogP: 1.31 | CX LogD: 1.31 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -2.01 |
| 1. Qunies AM, Mishra NM, Spitznagel BD, Du Y, Acuña VS, David Weaver C, Emmitte KA.. (2022) Structure-activity relationship studies in a new series of 2-amino-N-phenylacetamide inhibitors of Slack potassium channels., 76 [PMID:36184030] [10.1016/j.bmcl.2022.129013] |
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