ID: ALA4251392
Chembl Id: CHEMBL4251392
PubChem CID: 145985837
Max Phase: Preclinical
Molecular Formula: C17H17ClN4O2S
Molecular Weight: 376.87
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc1
Standard InChI: InChI=1S/C17H17ClN4O2S/c18-14-2-4-16(5-3-14)25(23,24)22-9-7-15(8-10-22)21-17-6-1-13(11-19)12-20-17/h1-6,12,15H,7-10H2,(H,20,21)
Standard InChI Key: IDNMJVNHBSOWBD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 376.87 | Molecular Weight (Monoisotopic): 376.0761 | AlogP: 2.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.70 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -2.42 |
| 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] |
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