ID: ALA5221002
Chembl Id: CHEMBL5221002
PubChem CID: 37432380
Max Phase: Preclinical
Molecular Formula: C23H38N4O4S
Molecular Weight: 466.65
Associated Items:
Canonical SMILES: COc1ccc(C(C)(C)C)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
Standard InChI: InChI=1S/C23H38N4O4S/c1-18-8-10-26(11-9-18)32(29,30)27-14-12-25(13-15-27)17-22(28)24-20-16-19(23(2,3)4)6-7-21(20)31-5/h6-7,16,18H,8-15,17H2,1-5H3,(H,24,28)
Standard InChI Key: ZUXXJWRESHKOAU-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: 466.65 | Molecular Weight (Monoisotopic): 466.2614 | AlogP: 2.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.00 | CX Basic pKa: 4.84 | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.70 | Np Likeness Score: -1.73 |
| 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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