| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3688196
Max Phase: Preclinical
Molecular Formula: C17H11ClFN5O3S
Molecular Weight: 419.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(N)c(Cl)c1
Standard InChI: InChI=1S/C17H11ClFN5O3S/c18-14-6-12(9-23-17(14)21)27-15-3-2-13(5-10(15)7-20)28(25,26)24-16-4-1-11(19)8-22-16/h1-6,8-9H,(H2,21,23)(H,22,24)
Standard InChI Key: VAFILXGNZUZFME-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: 419.83 | Molecular Weight (Monoisotopic): 419.0255 | AlogP: 3.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.17 | CX Basic pKa: 4.24 | CX LogP: 2.49 | CX LogD: 2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.80 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):