ID: ALA4240463
Chembl Id: CHEMBL4240463
Max Phase: Preclinical
Molecular Formula: C28H31N3O2S
Molecular Weight: 473.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cc1
Standard InChI: InChI=1S/C28H31N3O2S/c1-28(2,3)23-9-5-21(6-10-23)22-7-13-25(14-8-22)34(32,33)26-15-11-24(12-16-26)31-27-17-4-20(18-29)19-30-27/h4-10,13-14,17,19,24,26H,11-12,15-16H2,1-3H3,(H,30,31)/t24-,26-
Standard InChI Key: UJSQRECQWIGYBN-YOCNBXQISA-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: 473.64 | Molecular Weight (Monoisotopic): 473.2137 | AlogP: 6.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.85 | 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: 2.70 | CX LogP: 5.92 | CX LogD: 5.92 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -1.51 |
| 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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