rupitasertib   Click here for help

GtoPdb Ligand ID: 12721

Synonyms: M-2698 | M2698 | MSC-2363318A | MSC2363318A
PDB Ligand
Compound class: Synthetic organic
Comment: M2698 is a dual inhibitor of the serine/threonine protein kinases, ribosomal protein S6 Kinase (p70S6K) and Akt (protein kinase B) [1]. It was designed for antitumour potential in cancers with dysregulated PI3K/Akt/mTOR (PAM) pathway signalling. The chemical structure for M2698 matches that of the INN rupitasertib (revealed in proposed INN list 130, Feb. 2024).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 83.08
Molecular weight 449.86
XLogP 0.81
No. Lipinski's rules broken 0
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Canonical SMILES C1=CC2=C(N=CN=C2C(=C1)C(=O)N)N[C@H](CN3CCC3)C4=CC=C(C(=C4)C(F)(F)F)Cl
Isomeric SMILES O=C(N)C1=CC=CC2=C1N=CN=C2N[C@H](CN3CCC3)C4=CC(C(F)(F)F)=C(Cl)C=C4
InChI InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
12871 rupitasertib
Synonyms Click here for help
M-2698 | M2698 | MSC-2363318A | MSC2363318A
Database Links Click here for help
BindingDB Ligand 50574277
CAS Registry No. 1379545-95-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL4871106
DrugBank Ligand DB15431
GtoPdb PubChem SID 483123269
PubChem CID 89808643
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UniChem Compound Search for chemical match using the InChIKey HXAUJHZZPCBFPN-QGZVFWFLSA-N
UniChem Connectivity Search for chemical match using the InChIKey HXAUJHZZPCBFPN-QGZVFWFLSA-N