| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5174724
Max Phase: Preclinical
Molecular Formula: C31H33N5O4S3
Molecular Weight: 635.84
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nc(=O)s[nH]2)c(-c2ccc([C@@H](C)N(CC3CC3)c3nc(C(=O)NS(=O)(=O)C4CC4)c(C4CC4)s3)cc2)c1
Standard InChI: InChI=1S/C31H33N5O4S3/c1-17-3-14-24(28-33-31(38)42-34-28)25(15-17)21-8-6-20(7-9-21)18(2)36(16-19-4-5-19)30-32-26(27(41-30)22-10-11-22)29(37)35-43(39,40)23-12-13-23/h3,6-9,14-15,18-19,22-23H,4-5,10-13,16H2,1-2H3,(H,35,37)(H,33,34,38)/t18-/m1/s1
Standard InChI Key: LHTOPMDSLVEIPQ-GOSISDBHSA-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: 635.84 | Molecular Weight (Monoisotopic): 635.1695 | AlogP: 6.01 | #Rotatable Bonds: 11 |
| Polar Surface Area: 125.12 | Molecular Species: ACID | HBA: 9 | 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: 6.71 | CX LogD: 4.79 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.21 | Np Likeness Score: -0.74 |
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):