| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4237582
Max Phase: Preclinical
Molecular Formula: C24H23N3O2S
Molecular Weight: 417.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(N[C@H]2CC[C@H](S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)nc1
Standard InChI: InChI=1S/C24H23N3O2S/c25-16-18-6-15-24(26-17-18)27-21-9-13-23(14-10-21)30(28,29)22-11-7-20(8-12-22)19-4-2-1-3-5-19/h1-8,11-12,15,17,21,23H,9-10,13-14H2,(H,26,27)/t21-,23-
Standard InChI Key: JJORRBCYBDRPQU-AFARHQOCSA-N
Associated Targets(Human)
CCR6 Tchem 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: 417.53 | Molecular Weight (Monoisotopic): 417.1511 | AlogP: 4.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.70 | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.53 |
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):