Comment: Enbezotinib was included in the WHO's list 126 of proposed INNs in January 2022. It was classified as a tyrosine kinase inhibitor and antineoplastic in that list. We drew the chemical structure from the INN document.
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
5
|
Hydrogen bond donors
|
1
|
Rotatable bonds
|
0
|
Topological polar surface area
|
90.64
|
Molecular weight
|
423.17
|
XLogP
|
2.67
|
No. Lipinski's rules broken
|
0
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
C[C@H]1CNC(=O)c2cnn3c2nc2C(Cc4c(O1)ncc(c4)F)[C@@H]1CCC[C@H]1Oc2c3
|
Isomeric SMILES
|
[C@@H]12CCC[C@H]1C1Cc3c(O[C@@H](C)CNC(=O)c4c5nc1c(O2)cn5nc4)ncc(F)c3
|
InChI
|
InChI=1S/C22H22FN5O3/c1-11-7-24-21(29)16-9-26-28-10-18-19(27-20(16)28)15(14-3-2-4-17(14)31-18)6-12-5-13(23)8-25-22(12)30-11/h5,8-11,14-15,17H,2-4,6-7H2,1H3,(H,24,29)/t11-,14-,15?,17+/m0/s1
|
InChI Key
|
DQWACWSBFOTIDY-OUPFIFMPSA-N
|
|
|