zapnometinib   Click here for help

GtoPdb Ligand ID: 11679

Synonyms: ATR-002 | ATR002 | PD-0184264 | PD0184264
Compound class: Synthetic organic
Comment: We obtained the chemical structure for zapnometinib from WHO Proposed list 125 of July 2021. This mapped to PubChem CID 10112191, and via ChEMBL to the MEK serine/threonine protein kinases inhibitor PD-0184264 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 49.33
Molecular weight 408.92
XLogP 5.29
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Ic1ccc(c(c1)Cl)Nc1c(ccc(c1F)F)C(=O)O
Isomeric SMILES Clc1c(Nc2c(C(=O)O)ccc(c2F)F)ccc(c1)I
InChI InChI=1S/C13H7ClF2INO2/c14-8-5-6(17)1-4-10(8)18-12-7(13(19)20)2-3-9(15)11(12)16/h1-5,18H,(H,19,20)
InChI Key XCNBGWKQXRQKSA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid
International Nonproprietary Names Click here for help
INN number INN
11998 zapnometinib
Synonyms Click here for help
ATR-002 | ATR002 | PD-0184264 | PD0184264
Database Links Click here for help
CAS Registry No. 303175-44-2 (source: WHO INN record)
ChEMBL Ligand CHEMBL481949
PubChem CID 10112191
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