ID: ALA1170811
Chembl Id: CHEMBL1170811
PubChem CID: 10949564
Max Phase: Preclinical
Molecular Formula: C23H21NO4S
Molecular Weight: 407.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
Standard InChI: InChI=1S/C23H21NO4S/c1-17-3-14-22(15-4-17)29(26,27)24-20-10-8-19(9-11-20)23(25)16-7-18-5-12-21(28-2)13-6-18/h3-16,24H,1-2H3/b16-7+
Standard InChI Key: GMFIEHDHMSRPRZ-FRKPEAEDSA-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: Small molecule | 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: 407.49 | Molecular Weight (Monoisotopic): 407.1191 | AlogP: 4.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.81 | CX Basic pKa: ┄ | CX LogP: 4.73 | CX LogD: 4.61 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -0.96 |
| 1. Kim EJ, Ryu HW, Curtis-Long MJ, Han J, Kim JY, Cho JK, Kang D, Park KH.. (2010) Chemoselective regulation of TREK2 channel: activation by sulfonate chalcones and inhibition by sulfonamide chalcones., 20 (14): [PMID:20570515] [10.1016/j.bmcl.2010.05.033] |
| 2. Bahekar SP, Hande SV, Agrawal NR, Chandak HS, Bhoj PS, Goswami K, Reddy MVR.. (2016) Sulfonamide chalcones: Synthesis and in vitro exploration for therapeutic potential against Brugia malayi., 124 [PMID:27592395] [10.1016/j.ejmech.2016.08.042] |
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