| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4250825
Max Phase: Preclinical
Molecular Formula: C16H16N4O3S
Molecular Weight: 344.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(O)cc3)C2)nc1
Standard InChI: InChI=1S/C16H16N4O3S/c17-9-12-1-6-16(18-10-12)19-13-7-8-20(11-13)24(22,23)15-4-2-14(21)3-5-15/h1-6,10,13,21H,7-8,11H2,(H,18,19)
Standard InChI Key: GWEZTMRSBKWZRQ-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: 344.40 | Molecular Weight (Monoisotopic): 344.0943 | AlogP: 1.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.29 | CX Basic pKa: 2.69 | CX LogP: 1.18 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -2.11 |
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):