| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4247500
Max Phase: Preclinical
Molecular Formula: C18H17F3N4O2S
Molecular Weight: 410.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1
Standard InChI: InChI=1S/C18H17F3N4O2S/c19-18(20,21)14-2-4-16(5-3-14)28(26,27)25-9-7-15(8-10-25)24-17-6-1-13(11-22)12-23-17/h1-6,12,15H,7-10H2,(H,23,24)
Standard InChI Key: DNTZREPFMJCBAO-UHFFFAOYSA-N
Associated Targets(Human)
CCR6 Tchem 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: 410.42 | Molecular Weight (Monoisotopic): 410.1024 | AlogP: 3.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.09 | 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: 2.70 | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.84 | Np Likeness Score: -2.29 |
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):