compound 38 [PMID: 20817473]   Click here for help

GtoPdb Ligand ID: 8768

Compound class: Synthetic organic
Comment: Compound 38 was developed as an Aurora kinase inhibitor and was investigated for its antitumour activity [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 130.83
Molecular weight 544.23
XLogP 3.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1ccc(cc1)N1CCOCC1)Nc1n[nH]c2c1sc(c2)C(=O)NC(c1ccccc1)CN1CCCC1
Isomeric SMILES O=C(c1ccc(cc1)N1CCOCC1)Nc1n[nH]c2c1sc(c2)C(=O)N[C@@H](c1ccccc1)CN1CCCC1
InChI InChI=1S/C29H32N6O3S/c36-28(21-8-10-22(11-9-21)35-14-16-38-17-15-35)31-27-26-23(32-33-27)18-25(39-26)29(37)30-24(19-34-12-4-5-13-34)20-6-2-1-3-7-20/h1-3,6-11,18,24H,4-5,12-17,19H2,(H,30,37)(H2,31,32,33,36)/t24-/m1/s1
InChI Key ORWIYCURPDKSBI-XMMPIXPASA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
3-[(4-morpholin-4-ylbenzoyl)amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[5,4-d]pyrazole-5-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1258913
GtoPdb PubChem SID 252827426
PubChem CID 11847343
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