batoprotafib   Click here for help

GtoPdb Ligand ID: 12068

Synonyms: compound 1 [PMID: 32910655] | TNO-155 | TNO155
PDB Ligand
Compound class: Synthetic organic
Comment: TNO155 is an oral, allosteric inhibitor of SHP2 (a nonreceptor protein tyrosine phosphatase that's encoded by the PTPN11 gene) [1]. SHP2 is an oncoprotein in its own right, but its inhibition is also being exploited to combat tumours that are driven by hyperactivation in the RAS-RAF-ERK signalling pathway.
We matched TNO155's chemical structure to the INN 'batoprotafib' which was published in the WHO's proposed INN list 127 on 21 July 2022.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 154.5
Molecular weight 421.15
XLogP 2.08
No. Lipinski's rules broken 0
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Canonical SMILES N[C@@H]1[C@H](C)OCC21CCN(CC2)c1cnc(c(n1)N)Sc1ccnc(c1Cl)N
Isomeric SMILES Nc1nc(N2CCC3(CO[C@@H](C)[C@H]3N)CC2)cnc1Sc1c(Cl)c(N)ncc1
InChI InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,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
12347 batoprotafib
Synonyms Click here for help
compound 1 [PMID: 32910655] | TNO-155 | TNO155
Database Links Click here for help
BindingDB Ligand 50553783
CAS Registry No. 1801765-04-7 (source: PubChem)
ChEMBL Ligand CHEMBL4650521
GtoPdb PubChem SID 472319190
PubChem CID 118238370
Search Google for chemical match using the InChIKey UCJZOKGUEJUNIO-IINYFYTJSA-N
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Search PubMed clinical trials batoprotafib
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UniChem Compound Search for chemical match using the InChIKey UCJZOKGUEJUNIO-IINYFYTJSA-N
UniChem Connectivity Search for chemical match using the InChIKey UCJZOKGUEJUNIO-IINYFYTJSA-N