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ID: ALA253723
Max Phase: Preclinical
Molecular Formula: C21H17NO5S
Molecular Weight: 395.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(S(=O)(=O)Oc2cccc(C(=O)/C=C/c3ccc(O)cc3)c2)cc1
Standard InChI: InChI=1S/C21H17NO5S/c22-17-7-11-20(12-8-17)28(25,26)27-19-3-1-2-16(14-19)21(24)13-6-15-4-9-18(23)10-5-15/h1-14,23H,22H2/b13-6+
Standard InChI Key: PKTYEEYRZCZLJY-AWNIVKPZSA-N
Associated Targets(Human)
Voltage-gated potassium channel subunit Kv1.1 248 Activities
Voltage-gated potassium channel subunit Kv1.2 28 Activities
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Voltage-gated potassium channel subunit Kv1.3 1067 Activities
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Voltage-gated potassium channel subunit Kv1.6 20 Activities
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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: 395.44 | Molecular Weight (Monoisotopic): 395.0827 | AlogP: 3.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.04 | CX Basic pKa: 1.62 | CX LogP: 3.97 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.29 | Np Likeness Score: -0.27 |
References
| 1. Yarishkin OV, Ryu HW, Park JY, Yang MS, Hong SG, Park KH.. (2008) Sulfonate chalcone as new class voltage-dependent K+ channel blocker., 18 (1): [PMID:18032041] [10.1016/j.bmcl.2007.10.114] |
Source
Source(1):