SN-1   

GtoPdb Ligand ID: 6401

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 127.35
Molecular weight 461.21
XLogP 4.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOc1ccc(cc1c1nc(=O)c2c([nH]1)c(nn2C)C(C)(C)C)S(=O)(=O)NC(C)(C)C
Isomeric SMILES CCOc1ccc(cc1c1nc(=O)c2c([nH]1)c(nn2C)C(C)(C)C)S(=O)(=O)NC(C)(C)C
InChI InChI=1S/C22H31N5O4S/c1-9-31-15-11-10-13(32(29,30)26-22(5,6)7)12-14(15)19-23-16-17(20(28)24-19)27(8)25-18(16)21(2,3)4/h10-12,26H,9H2,1-8H3,(H,23,24,28)
InChI Key VMVZVLPMWCBOFI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-4H-pyrazolo[5,4-e]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide
Database Links
ChEMBL Ligand CHEMBL1339229
GtoPdb PubChem SID 178103017
PubChem CID 659121
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