nuvisertib   Click here for help

GtoPdb Ligand ID: 13215

Synonyms: SGI-9481 | SGI9481 | TP-3654 | TP3654
Compound class: Synthetic organic
Comment: The chemical structure for nuvisertib was obtained from proposed INN list 130 (Feb. 2024), in which the compound is described as a serine/ threonine kinase inhibitor with antineoplastic action. A structure match to clinical lead TP-3654 was made via PubChem. TP-3654 is declared as an orally available, second-generation pan-PIM kinase inhibitor [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 60.22
Molecular weight 418.46
XLogP 3.54
No. Lipinski's rules broken 0
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Canonical SMILES CC(C)([C@@]1([H])CC[C@@]([H])(CC1)NC2=NN3C(=CN=C3C=C2)C4=CC(=CC=C4)C(F)(F)F)O
Isomeric SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(C)(C)O)NC2=NN3C(C=C2)=NC=C3C4=CC=CC(=C4)C(F)(F)F
InChI InChI=1S/C22H25F3N4O/c1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28)/t15-,17-
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
12994 nuvisertib
Synonyms Click here for help
SGI-9481 | SGI9481 | TP-3654 | TP3654
Database Links Click here for help
BindingDB Ligand 242374
CAS Registry No. 1361951-15-6 (source: WHO INN record)
ChEMBL Ligand CHEMBL3975308
GtoPdb PubChem SID 491299997
PubChem CID 66598080
Search Google for chemical match using the InChIKey XRNVABDYQLHODA-JCNLHEQBSA-N
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UniChem Compound Search for chemical match using the InChIKey XRNVABDYQLHODA-JCNLHEQBSA-N
UniChem Connectivity Search for chemical match using the InChIKey XRNVABDYQLHODA-JCNLHEQBSA-N