| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3688181
Max Phase: Preclinical
Molecular Formula: C18H10ClF2N3O3S
Molecular Weight: 421.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2Cl)cc1F
Standard InChI: InChI=1S/C18H10ClF2N3O3S/c19-15-8-14(28(25,26)24-18-6-2-12(20)10-23-18)4-5-17(15)27-13-3-1-11(9-22)16(21)7-13/h1-8,10H,(H,23,24)
Standard InChI Key: KTDCLNORTURMDZ-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: 421.81 | Molecular Weight (Monoisotopic): 421.0099 | AlogP: 4.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.20 | CX Basic pKa: | CX LogP: 4.08 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -2.16 |
References
| 1. (2015) Chemical compounds, |
| 2. (2016) 7 (8): [10.1039/C6MD00190D] |
Source
Source(2):