| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192437
Max Phase: Preclinical
Molecular Formula: C25H23ClN4O4S
Molecular Weight: 511.00
Associated Items:
Representations
Canonical SMILES: Cc1sc(N(CC2CC2)[C@H](C)c2ccc(-c3cc(Cl)ccc3-c3nc(=O)o[nH]3)cc2)nc1C(=O)O
Standard InChI: InChI=1S/C25H23ClN4O4S/c1-13(30(12-15-3-4-15)24-27-21(23(31)32)14(2)35-24)16-5-7-17(8-6-16)20-11-18(26)9-10-19(20)22-28-25(33)34-29-22/h5-11,13,15H,3-4,12H2,1-2H3,(H,31,32)(H,28,29,33)/t13-/m1/s1
Standard InChI Key: WENFPCRYBSINAJ-CYBMUJFWSA-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: 511.00 | Molecular Weight (Monoisotopic): 510.1129 | AlogP: 5.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.32 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.75 | CX Basic pKa: 0.99 | CX LogP: 6.64 | CX LogD: 2.40 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -0.70 |
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):