| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4249063
Max Phase: Preclinical
Molecular Formula: C24H21F3N4O2S
Molecular Weight: 486.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cn1
Standard InChI: InChI=1S/C24H21F3N4O2S/c25-24(26,27)18-4-12-23(30-15-18)31-19-6-10-22(11-7-19)34(32,33)21-8-2-16(3-9-21)17-1-5-20(13-28)29-14-17/h1-5,8-9,12,14-15,19,22H,6-7,10-11H2,(H,30,31)/t19-,22-
Standard InChI Key: FDAZEQODSOATPX-XYWHTSSQSA-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: 486.52 | Molecular Weight (Monoisotopic): 486.1337 | AlogP: 5.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.43 | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.53 | Np Likeness Score: -1.59 |
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):