| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3688194
Max Phase: Preclinical
Molecular Formula: C18H13ClFN5O3S
Molecular Weight: 433.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ncc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl
Standard InChI: InChI=1S/C18H13ClFN5O3S/c1-22-18-15(19)7-13(10-24-18)28-16-4-3-14(6-11(16)8-21)29(26,27)25-17-5-2-12(20)9-23-17/h2-7,9-10H,1H3,(H,22,24)(H,23,25)
Standard InChI Key: JOUDLHMJEZFILY-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 22 member 12 799 Activities
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 |
|---|
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: 433.85 | Molecular Weight (Monoisotopic): 433.0412 | AlogP: 3.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.17 | CX Basic pKa: 4.09 | CX LogP: 2.79 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.96 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):