CHR-3996   Click here for help

GtoPdb Ligand ID: 8391

Synonyms: CHR 3996 | CHR3996 | compound 21r [PMID 21080647]
Compound class: Synthetic organic
Comment: The discovery of CHR-3996 is reported in [2]. CHR-3996 is described as an orally active histone deacetylase (HDAC) inhibitor, with selectivity for Class I HDACs.
PubChem CID 49857317 represents this molecule wih alternative stereochemistry.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 103.27
Molecular weight 394.16
XLogP 1.51
No. Lipinski's rules broken 0
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Canonical SMILES ONC(=O)c1cnc(nc1)N1CC2C(C1)C2NCc1ccc2c(n1)ccc(c2)F
Isomeric SMILES ONC(=O)c1cnc(nc1)N1C[C@@H]2[C@H](C1)[C@H]2NCc1ccc2c(n1)ccc(c2)F
InChI InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
CHR 3996 | CHR3996 | compound 21r [PMID 21080647]
Database Links Click here for help
BindingDB Ligand 50347385
ChEMBL Ligand CHEMBL1801250
GtoPdb PubChem SID 252166602
PubChem CID 49857317
Search Google for chemical match using the InChIKey QRGHOAATPOLDPF-VQFNDLOPSA-N
Search Google for chemicals with the same backbone QRGHOAATPOLDPF
UniChem Compound Search for chemical match using the InChIKey QRGHOAATPOLDPF-VQFNDLOPSA-N
UniChem Connectivity Search for chemical match using the InChIKey QRGHOAATPOLDPF-VQFNDLOPSA-N