ID: ALA4249961
Chembl Id: CHEMBL4249961
PubChem CID: 145982664
Max Phase: Preclinical
Molecular Formula: C24H21N5O2S
Molecular Weight: 443.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cc1
Standard InChI: InChI=1S/C24H21N5O2S/c25-15-18-1-4-20(5-2-18)21-6-8-23(9-7-21)32(30,31)29-13-11-22(12-14-29)28-24-10-3-19(16-26)17-27-24/h1-10,17,22H,11-14H2,(H,27,28)
Standard InChI Key: SZVAPKUSDNFSBZ-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: 443.53 | Molecular Weight (Monoisotopic): 443.1416 | AlogP: 3.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.70 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -1.77 |
| 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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