| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5185986
Max Phase: Preclinical
Molecular Formula: C30H33ClN4O5S2
Molecular Weight: 629.20
Associated Items:
Representations
Canonical SMILES: CONC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)N(CC2CC2)c2nc(C(=O)NS(=O)(=O)C3CC3)c(C3CC3)s2)cc1
Standard InChI: InChI=1S/C30H33ClN4O5S2/c1-17(19-5-7-20(8-6-19)25-15-22(31)11-14-24(25)28(36)33-40-2)35(16-18-3-4-18)30-32-26(27(41-30)21-9-10-21)29(37)34-42(38,39)23-12-13-23/h5-8,11,14-15,17-18,21,23H,3-4,9-10,12-13,16H2,1-2H3,(H,33,36)(H,34,37)/t17-/m1/s1
Standard InChI Key: VCGQWURGEVXVMK-QGZVFWFLSA-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: 629.20 | Molecular Weight (Monoisotopic): 628.1581 | AlogP: 5.83 | #Rotatable Bonds: 12 |
| Polar Surface Area: 117.70 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.65 | CX Basic pKa: 0.32 | CX LogP: 6.23 | CX LogD: 5.28 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.24 | Np Likeness Score: -1.03 |
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):