| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271738
Max Phase: Preclinical
Molecular Formula: C20H28F3N3O2S
Molecular Weight: 431.52
Associated Items:
Representations
Canonical SMILES: CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)CC2
Standard InChI: InChI=1S/C20H28F3N3O2S/c1-18(2)15-5-7-19(18,8-6-15)14-29(27,28)26-11-9-25(10-12-26)17-4-3-16(13-24-17)20(21,22)23/h3-4,13,15H,5-12,14H2,1-2H3
Standard InChI Key: YOFHEOGLZMYUJI-UHFFFAOYSA-N
Associated Targets(Human)
C-X-C chemokine receptor type 3 2736 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 431.52 | Molecular Weight (Monoisotopic): 431.1854 | AlogP: 3.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.25 | CX LogP: 3.52 | CX LogD: 3.51 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: -1.13 |
References
| 1. Andrews SP, Cox RJ.. (2016) Small Molecule CXCR3 Antagonists., 59 (7): [PMID:26535614] [10.1021/acs.jmedchem.5b01337] |
Source
Source(1):