HC-070   Click here for help

GtoPdb Ligand ID: 10286

PDB Ligand
Compound class: Synthetic organic
Comment: HC-070 is a potent, small molecule antagonist/channel blocker of TRPC4 and TRPC5 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 91.28
Molecular weight 474.09
XLogP 6.06
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OCCCn1c(=O)c2n(Cc3ccc(cc3)Cl)c(nc2n(c1=O)C)Oc1cccc(c1)Cl
Isomeric SMILES OCCCn1c(=O)c2n(Cc3ccc(cc3)Cl)c(nc2n(c1=O)C)Oc1cccc(c1)Cl
InChI InChI=1S/C22H20Cl2N4O4/c1-26-19-18(20(30)27(22(26)31)10-3-11-29)28(13-14-6-8-15(23)9-7-14)21(25-19)32-17-5-2-4-16(24)12-17/h2,4-9,12,29H,3,10-11,13H2,1H3
InChI Key VYJPVPHNGWEIBT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
Database Links Click here for help
GtoPdb PubChem SID 381744967
PubChem CID 85473309
RCSB PDB Ligand GWR
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UniChem Connectivity Search for chemical match using the InChIKey VYJPVPHNGWEIBT-UHFFFAOYSA-N