| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4243205
Max Phase: Preclinical
Molecular Formula: C18H20F3N3O3S
Molecular Weight: 415.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C(F)(F)F)cn3)CC2)cc1
Standard InChI: InChI=1S/C18H20F3N3O3S/c1-27-15-3-5-16(6-4-15)28(25,26)24-10-8-14(9-11-24)23-17-7-2-13(12-22-17)18(19,20)21/h2-7,12,14H,8-11H2,1H3,(H,22,23)
Standard InChI Key: PGXQYIHQHXSRAZ-UHFFFAOYSA-N
Associated Targets(Human)
C-C chemokine receptor type 6 388 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: 415.44 | Molecular Weight (Monoisotopic): 415.1177 | AlogP: 3.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.43 | CX LogP: 2.41 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.81 | Np Likeness Score: -1.97 |
References
| 1. Tawaraishi T, Sakauchi N, Hidaka K, Yoshikawa K, Okui T, Kuno H, Chisaki I, Aso K.. (2018) Identification of a novel series of potent and selective CCR6 inhibitors as biological probes., 28 (18): [PMID:30098865] [10.1016/j.bmcl.2018.07.042] |
Source
Source(1):