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
SMILES / InChI / InChIKey
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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
InChI Key XKFTZKGMDDZMJI-HSZRJFAPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
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
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SynPHARM 80836 (in complex with aurora kinase A)