| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200919
Max Phase: Preclinical
Molecular Formula: C26H26ClN5O5S2
Molecular Weight: 588.11
Associated Items:
Representations
Canonical SMILES: Cc1sc(N(CC2CC2)[C@H](C)c2ccc(-c3cc(Cl)ccc3-c3nc(=O)o[nH]3)cc2)nc1C(=O)NS(C)(=O)=O
Standard InChI: InChI=1S/C26H26ClN5O5S2/c1-14(32(13-16-4-5-16)25-28-22(15(2)38-25)24(33)31-39(3,35)36)17-6-8-18(9-7-17)21-12-19(27)10-11-20(21)23-29-26(34)37-30-23/h6-12,14,16H,4-5,13H2,1-3H3,(H,31,33)(H,29,30,34)/t14-/m1/s1
Standard InChI Key: LGOYOFOGFSQJCL-CQSZACIVSA-N
Associated Targets(Human)
CMKLR1 Tchem G-protein coupled receptor ChemR23 (447 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 588.11 | Molecular Weight (Monoisotopic): 587.1064 | AlogP: 4.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 138.26 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.71 | CX Basic pKa: 0.50 | CX LogP: 5.32 | CX LogD: 3.42 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: -0.84 |
References
| 1. Imaizumi T, Otsubo S, Maemoto M, Kobayashi A, Komai M, Takada H, Sakaida Y, Otsubo N.. (2022) Discovery and mechanistic study of thiazole-4-acylsulfonamide derivatives as potent and orally active ChemR23 inhibitors with a long-acting effect in cynomolgus monkeys., 56 [PMID:35063894] [10.1016/j.bmc.2021.116587] |
Source
Source(1):