ID: ALA5220658
Chembl Id: CHEMBL5220658
PubChem CID: 37430813
Max Phase: Preclinical
Molecular Formula: C18H26Cl2N4O3S
Molecular Weight: 449.40
Associated Items:
Canonical SMILES: CC1CCN(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3Cl)CC2)CC1
Standard InChI: InChI=1S/C18H26Cl2N4O3S/c1-14-4-6-23(7-5-14)28(26,27)24-10-8-22(9-11-24)13-18(25)21-17-12-15(19)2-3-16(17)20/h2-3,12,14H,4-11,13H2,1H3,(H,21,25)
Standard InChI Key: CVMUZBFSUPJOOL-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: 449.40 | Molecular Weight (Monoisotopic): 448.1103 | AlogP: 2.53 | #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: 12.06 | CX Basic pKa: 4.38 | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -2.18 |
| 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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