General Property |
Molceule ID (DB) | EGIN0001106 |
Inhibitor Class | Pyrimidine |
Molecule Name in Refrence Article | 22 Compound |
IUPAC Name | 4-N-{[(3aS,7aS)-1-[(3-methoxyphenyl)methyl]-3a,7a-dihydro-1H-indazol-5-yl]methyl}-5-[(1E)-(methoxyimino)methyl]pyrimidine-4,6-diamine |
Formula | C22H25N7O2 |
Mass | 419.4796 |
Exact Mass | 419.2069731 |
Composition | C (62.99%), H (6.01%), N (23.37%), O (7.63%) |
Atom Count | 56 |
PI | 12.09 |
Smiles | N(c1c(c(ncn1)N)/C=N/OC)CC1=C[C@H]2[C@H](C=C1)N(N=C2)Cc1cc(ccc1)OC |
InChI | 1S/C22H25N7O2/c1-30-18-5-3-4-16(9-18)13-29-20-7-6-15(8-17(20)11-27-29)10-24-22-19(12-28-31-2)21(23)2
5-14-26-22/h3-9,11-12,14,17,20H,10,13H2,1-2H3,(H3,23,24,25,26)/b28-12+/t17-,20+/m1/s1 |
InChIKey | KLONRSTYJABHMB-DKMDRPPCSA-N |
2D Structure | | Structure Backbone | |
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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 | 18508264 |
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 | - |
ChEMBL Link | CHEMBL403357 |