danusertib   Click here for help

GtoPdb Ligand ID: 7937

Synonyms: PHA 739358 | PHA-739358
PDB Ligand
Compound class: Synthetic organic
Comment: Danusertib is a small-molecule Aurora kinase inhibitor with potential antineoplastic activity. Its discovery is reported in [1] where it is compound 9d.
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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 93.8
Molecular weight 474.24
XLogP 2.31
No. Lipinski's rules broken 0
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Canonical SMILES COC(C(=O)N1Cc2c(C1)[nH]nc2NC(=O)c1ccc(cc1)N1CCN(CC1)C)c1ccccc1
Isomeric SMILES CO[C@@H](C(=O)N1Cc2c(C1)[nH]nc2NC(=O)c1ccc(cc1)N1CCN(CC1)C)c1ccccc1
InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/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
8993 danusertib
Synonyms Click here for help
PHA 739358 | PHA-739358
Database Links Click here for help
CAS Registry No. 827318-97-8
ChEMBL Ligand CHEMBL402548
GtoPdb PubChem SID 249565620
PubChem CID 11442891
RCSB PDB Ligand 627
Search Google for chemical match using the InChIKey XKFTZKGMDDZMJI-HSZRJFAPSA-N
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SynPHARM 80836 (in complex with aurora kinase A)
UniChem Compound Search for chemical match using the InChIKey XKFTZKGMDDZMJI-HSZRJFAPSA-N
UniChem Connectivity Search for chemical match using the InChIKey XKFTZKGMDDZMJI-HSZRJFAPSA-N