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
SMILES / InChI / InChIKey
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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-
InChI Key XRNVABDYQLHODA-JCNLHEQBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol
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
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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