monzosertib   Click here for help

GtoPdb Ligand ID: 11746

Synonyms: AS-0141 | AS0141 | compound 24 [PMID: 34607435]
Compound class: Synthetic organic
Comment: AS-0141 is an oral and selective CDC7 kinase inhibitor, that was developed for potential to treat cancer [1]. Its chemical structure is identical to that for the INN monzosertib.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 99.79
Molecular weight 465.16
XLogP 3.62
No. Lipinski's rules broken 0
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Canonical SMILES CCOC(=O)C1=C(NN2CCN(CC2)CC(F)(F)F)O/C(=C\c2c[nH]c3c2cccn3)/C1=O
Isomeric SMILES FC(F)(F)CN1CCN(NC2=C(C(=O)OCC)C(=O)/C(=C/c3c[nH]c4c3cccn4)/O2)CC1
InChI InChI=1S/C21H22F3N5O4/c1-2-32-20(31)16-17(30)15(10-13-11-26-18-14(13)4-3-5-25-18)33-19(16)27-29-8-6-28(7-9-29)12-21(22,23)24/h3-5,10-11,27H,2,6-9,12H2,1H3,(H,25,26)/b15-10-
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]amino]furan-3-carboxylate
International Nonproprietary Names Click here for help
INN number INN
12440 monzosertib
Synonyms Click here for help
AS-0141 | AS0141 | compound 24 [PMID: 34607435]
Database Links Click here for help
CAS Registry No. 1402057-88-8 (source: WHO INN record)
GtoPdb PubChem SID 458923781
PubChem CID 136338211
Search Google for chemical match using the InChIKey DNTVXDZWVOVLOD-GDNBJRDFSA-N
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UniChem Compound Search for chemical match using the InChIKey DNTVXDZWVOVLOD-GDNBJRDFSA-N
UniChem Connectivity Search for chemical match using the InChIKey DNTVXDZWVOVLOD-GDNBJRDFSA-N