envonalkib   Click here for help

GtoPdb Ligand ID: 11874

Synonyms: example 27 [WO2014117718A1]
Compound class: Synthetic organic
Comment: Envonalkib is described as a tyrosine kinase inhibitor and antineoplastic in the WHO proposed INN list 126 (Jan 2022). This chemical structure is claimed in patent WO2014117718A1, which suggests that it is an ALK inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 85.53
Molecular weight 505.14
XLogP 5.76
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc(ncc1c1cnc(c(c1)O[C@@H](c1c(Cl)ccc(c1Cl)F)C)N)N1CCNC[C@@H]1C
Isomeric SMILES Clc1c(c(ccc1F)Cl)[C@@H](C)Oc1cc(cnc1N)c1cnc(cc1OC)N1[C@H](CNCC1)C
InChI InChI=1S/C24H26Cl2FN5O2/c1-13-10-29-6-7-32(13)21-9-19(33-3)16(12-30-21)15-8-20(24(28)31-11-15)34-14(2)22-17(25)4-5-18(27)23(22)26/h4-5,8-9,11-14,29H,6-7,10H2,1-3H3,(H2,28,31)/t13-,14+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
11990 envonalkib
Synonyms Click here for help
example 27 [WO2014117718A1]
Database Links Click here for help
BindingDB Ligand 261686
CAS Registry No. 1621519-26-3 (source: WHO INN record)
GtoPdb PubChem SID 461663430
PubChem CID 76899983
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