compound 2f [PMID: 17532216]   Click here for help

GtoPdb Ligand ID: 6342

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 120.21
Molecular weight 415.05
XLogP 3.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)n1c(C)nc2c(c1=O)cnn2c1ccc(cc1)S(=O)(=O)N
Isomeric SMILES Clc1ccc(cc1)n1c(C)nc2c(c1=O)cnn2c1ccc(cc1)S(=O)(=O)N
InChI InChI=1S/C18H14ClN5O3S/c1-11-22-17-16(18(25)23(11)13-4-2-12(19)3-5-13)10-21-24(17)14-6-8-15(9-7-14)28(20,26)27/h2-10H,1H3,(H2,20,26,27)
InChI Key VRNFEVMRDQNBHD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[5-(4-chlorophenyl)-6-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-1-yl]benzene-1-sulfonamide
Database Links Click here for help
ChEMBL Ligand CHEMBL245990
GtoPdb PubChem SID 178102960
PubChem CID 44442431
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