| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4243675
Max Phase: Preclinical
Molecular Formula: C18H23N3O3S
Molecular Weight: 361.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C)cn3)CC2)cc1
Standard InChI: InChI=1S/C18H23N3O3S/c1-14-3-8-18(19-13-14)20-15-9-11-21(12-10-15)25(22,23)17-6-4-16(24-2)5-7-17/h3-8,13,15H,9-12H2,1-2H3,(H,19,20)
Standard InChI Key: DBDWRJAVJIRQIT-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: 361.47 | Molecular Weight (Monoisotopic): 361.1460 | AlogP: 2.66 | #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: 6.99 | CX LogP: 2.04 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -1.88 |
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):