eclitasertib   Click here for help

GtoPdb Ligand ID: 11308

Synonyms: DNL-758 | DNL758 | example 42 [WO2017136727A2] | SAR443122
Compound class: Synthetic organic
Comment: This chemical structure for eclitasertib (as the IUPAC name) was obtained from the special release of proposed INNs for COVID-related therapeutics that was published by the WHO in October 2020. The INN structure was identified as being identical to example 42 from Denali Therapeutics' patent WO2017136727A2. Denali claim this compound as a kinase inhibitor, and the INN application refers to it as a RIP kinase inhibitor. Based on Denali's initiation of their RIPK1 inhibitor DNL758 (a.k.a. SAR443122) in clinical trial in COVID-19 patients, we speculate that example 42, DNL758/SAR443122 and eclitasertib are one and the same. We will update this record when name>structure is formally disclosed.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 113.1
Molecular weight 378.14
XLogP 2.45
No. Lipinski's rules broken 0
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Canonical SMILES O=C1[C@H](COc2c(N1C)nccc2)NC(=O)c1n[nH]c(n1)Cc1ccccc1
Isomeric SMILES O=C1[C@H](COc2c(N1C)nccc2)NC(=O)c1n[nH]c(n1)Cc1ccccc1
InChI InChI=1S/C19H18N6O3/c1-25-17-14(8-5-9-20-17)28-11-13(19(25)27)21-18(26)16-22-15(23-24-16)10-12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,21,26)(H,22,23,24)/t13-/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
11844 eclitasertib
Synonyms Click here for help
DNL-758 | DNL758 | example 42 [WO2017136727A2] | SAR443122
Database Links Click here for help
BindingDB Ligand 356271
CAS Registry No. 2125450-76-0 (source: WHO INN record)
ChEMBL Ligand CHEMBL4861471
GtoPdb PubChem SID 434321743
PubChem CID 130298939
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UniChem Compound Search for chemical match using the InChIKey XUZICJHIIJCKQQ-ZDUSSCGKSA-N
UniChem Connectivity Search for chemical match using the InChIKey XUZICJHIIJCKQQ-ZDUSSCGKSA-N