ID: ALA4248488
Chembl Id: CHEMBL4248488
PubChem CID: 145985096
Max Phase: Preclinical
Molecular Formula: C23H22F3N3O2S
Molecular Weight: 461.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(c1ccc(-c2cccnc2)cc1)[C@H]1CC[C@H](Nc2ccc(C(F)(F)F)cn2)CC1
Standard InChI: InChI=1S/C23H22F3N3O2S/c24-23(25,26)18-5-12-22(28-15-18)29-19-6-10-21(11-7-19)32(30,31)20-8-3-16(4-9-20)17-2-1-13-27-14-17/h1-5,8-9,12-15,19,21H,6-7,10-11H2,(H,28,29)/t19-,21-
Standard InChI Key: KDEOQIRBKNZGKN-XUTJKUGGSA-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: 461.51 | Molecular Weight (Monoisotopic): 461.1385 | AlogP: 5.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.62 | CX LogP: 4.18 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: -1.62 |
| 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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