| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4243992
Max Phase: Preclinical
Molecular Formula: C24H24N4O2S
Molecular Weight: 432.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)c1
Standard InChI: InChI=1S/C24H24N4O2S/c1-18-3-2-4-21(15-18)20-6-8-23(9-7-20)31(29,30)28-13-11-22(12-14-28)27-24-10-5-19(16-25)17-26-24/h2-10,15,17,22H,11-14H2,1H3,(H,26,27)
Standard InChI Key: HVWVUKQRUZDGEA-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: 432.55 | Molecular Weight (Monoisotopic): 432.1620 | AlogP: 4.19 | #Rotatable Bonds: 5 |
| 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: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -2.06 |
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):