| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4240830
Max Phase: Preclinical
Molecular Formula: C21H26N4O2S
Molecular Weight: 398.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(S(=O)(=O)N2CCC(Nc3ccc(C#N)cn3)CC2)cc1
Standard InChI: InChI=1S/C21H26N4O2S/c1-21(2,3)17-5-7-19(8-6-17)28(26,27)25-12-10-18(11-13-25)24-20-9-4-16(14-22)15-23-20/h4-9,15,18H,10-13H2,1-3H3,(H,23,24)
Standard InChI Key: KELNVYZHKZLNGQ-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: 398.53 | Molecular Weight (Monoisotopic): 398.1776 | AlogP: 3.52 | #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: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.85 | Np Likeness Score: -2.18 |
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):