| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4242401
Max Phase: Preclinical
Molecular Formula: C24H23F3N2O2S
Molecular Weight: 460.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccc(-c2ccccc2)cc1)[C@H]1CC[C@H](Nc2ccc(C(F)(F)F)cn2)CC1
Standard InChI: InChI=1S/C24H23F3N2O2S/c25-24(26,27)19-8-15-23(28-16-19)29-20-9-13-22(14-10-20)32(30,31)21-11-6-18(7-12-21)17-4-2-1-3-5-17/h1-8,11-12,15-16,20,22H,9-10,13-14H2,(H,28,29)/t20-,22-
Standard InChI Key: SZRSGQLLZMZXLZ-AQYVVDRMSA-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: 460.52 | Molecular Weight (Monoisotopic): 460.1432 | AlogP: 5.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.43 | CX LogP: 5.40 | CX LogD: 5.39 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -1.44 |
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):