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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL1258913
GtoPdb PubChem SID 252827426
PubChem CID 11847343
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