| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4248376
Max Phase: Preclinical
Molecular Formula: C25H25N5O3S
Molecular Weight: 475.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cc1
Standard InChI: InChI=1S/C25H25N5O3S/c1-18(31)28-22-7-3-20(4-8-22)21-5-9-24(10-6-21)34(32,33)30-14-12-23(13-15-30)29-25-11-2-19(16-26)17-27-25/h2-11,17,23H,12-15H2,1H3,(H,27,29)(H,28,31)
Standard InChI Key: CVSOGLHVGCDSSP-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: 475.57 | Molecular Weight (Monoisotopic): 475.1678 | AlogP: 3.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.70 | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -1.94 |
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):