General Property |
Molceule ID (DB) | EGIN0000157 |
Inhibitor Class | Pyrazole-thio-urea |
Molecule Name in Refrence Article | D13 compound |
IUPAC Name | 1-[(5S)-3-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one |
Formula | C20H22N2O2 |
Mass | 322.4009 |
Exact Mass | 322.168128 |
Composition | C (74.51%), H (6.88%), N (8.69%), O (9.93%) |
Atom Count | 46 |
PI | No isoelectric point. |
Smiles | C1(=NN([C@@H](C1)c1ccc(cc1)OC)C(=O)C)c1cc(c(cc1)C)C |
InChI | 1S/C20H22N2O2/c1-13-5-6-17(11-14(13)2)19-12-20(22(21-19)15(3)23)16-7-9-18(24-4)10-8-16/h5-11,20H,12H
2,1-4H3/t20-/m0/s1 |
InChIKey | BSVIZWSWNYCASX-FQEVSTJZSA-N |
2D Structure | ![](./image/EGIN0000157.png) | Structure Backbone | ![](./frame/f_EGIN0000157.png) |
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View Structure in Jmol | Click to view 3 d structure Download Mol File |
Drug Like Property | Druglikeliness |
Symmetry & Geometry | Symmetry And Geometrical Information |
Activity & Binding | Activity against isoform and covalant binding information |
Topological Properties | Descriptors |
Reference | 20627597 |
Compounds from Reference | Other compounds from reference |
Find Similar Compounds | |
Reported activity against other enzymes | No activity data against other kinases present in database |
Pub Chem Link |
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Drug Bank Link | - |
ChemSpider Link | 25045103 |
ChEMBL Link | CHEMBL1173397 |