| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4240720
Max Phase: Preclinical
Molecular Formula: C18H20N4O3S
Molecular Weight: 372.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C#N)cn3)CC2)cc1
Standard InChI: InChI=1S/C18H20N4O3S/c1-25-16-3-5-17(6-4-16)26(23,24)22-10-8-15(9-11-22)21-18-7-2-14(12-19)13-20-18/h2-7,13,15H,8-11H2,1H3,(H,20,21)
Standard InChI Key: BNCQEMUDMMOFLQ-UHFFFAOYSA-N
Associated Targets(Human)
C-C chemokine receptor type 6 388 Activities
B cell 126 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 372.45 | Molecular Weight (Monoisotopic): 372.1256 | AlogP: 2.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.70 | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.86 | Np Likeness Score: -2.12 |
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):