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ID: ALA5287281
Max Phase: Preclinical
Molecular Formula: C22H18Cl3N3O3
Molecular Weight: 478.76
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)C(=O)N2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C22H18Cl3N3O3/c1-13-19(21(29)22(30)27-8-10-31-11-9-27)26-28(18-7-6-16(24)12-17(18)25)20(13)14-2-4-15(23)5-3-14/h2-7,12H,8-11H2,1H3
Standard InChI Key: UWORPYSDZLKKIF-UHFFFAOYSA-N
Associated Targets(non-human)
BV-2 3710 Activities
MAP kinase p38 226 Activities
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c-Jun N-terminal kinase 16 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 478.76 | Molecular Weight (Monoisotopic): 477.0414 | AlogP: 4.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.28 | CX LogD: 5.28 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.52 |
References
| 1. Yoon SH, Cho DY, Han JH, Choi DK, Kim E, Park JY.. (2023) Synthesis of 1-(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl)-2-morpholinoethane-1,2-dione analogues and their inhibitory activities with reduced cytotoxicity in lipopolysaccharide-induced BV2 cells., 79 [PMID:36371018] [10.1016/j.bmcl.2022.129061] |
Source
Source(1):