[3H]OSIP339391   Click here for help

GtoPdb Ligand ID: 454

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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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 12
Topological polar surface area 106.25
Molecular weight 525.29
XLogP 3.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)NCCNc1nc(nc2c1cc([nH]2)C(=O)N1CCN(CC1)CCCc1ccccc1)c1ccccc1
Isomeric SMILES CC(=O)NCCNc1nc(nc2c1cc([nH]2)C(=O)N1CCN(CC1)CCCc1ccccc1)c1ccccc1
InChI InChI=1S/C30H35N7O2/c1-22(38)31-14-15-32-28-25-21-26(33-29(25)35-27(34-28)24-12-6-3-7-13-24)30(39)37-19-17-36(18-20-37)16-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,21H,8,11,14-20H2,1H3,(H,31,38)(H2,32,33,34,35)
InChI Key MIUCZFWBCFZKEU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[[2-phenyl-6-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-pyrrolo[3,2-e]pyrimidin-4-yl]amino]ethyl]acetamide
Database Links Click here for help
BindingDB Ligand 50268107
ChEMBL Ligand CHEMBL485862
GtoPdb PubChem SID 135651191
PubChem CID 5311041
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