| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3688195
Max Phase: Preclinical
Molecular Formula: C19H15ClFN5O3S
Molecular Weight: 447.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ncc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl
Standard InChI: InChI=1S/C19H15ClFN5O3S/c1-26(2)19-16(20)8-14(11-24-19)29-17-5-4-15(7-12(17)9-22)30(27,28)25-18-6-3-13(21)10-23-18/h3-8,10-11H,1-2H3,(H,23,25)
Standard InChI Key: DVPCKACQXVDKCW-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 |
|---|
Properties
| Molecular Weight: 447.88 | Molecular Weight (Monoisotopic): 447.0568 | AlogP: 3.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.17 | CX Basic pKa: 3.94 | CX LogP: 3.43 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -2.00 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):