C646   

GtoPdb Ligand ID: 7004

Compound class: Synthetic organic
Comment: The structure represented here was drawn from [1], with our structure showing the charges on the nitro functional group. However, this molecule is drawn with one unspecified bond in [3] which matches PubChem CID 2871948.
A 2017 article by Dahlin et al. suggests that the thiol-reactivity of C464 brings in to question its activity as a selective HAT inhibitor [2], and this is somewhat confirmed by evidence of histone deacetylase inhibition reported in [4].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 126.25
Molecular weight 445.13
XLogP 4.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC1=NN(C(=O)C1=Cc1ccc(o1)c1cc(C)c(cc1[N+](=O)[O-])C)c1ccc(cc1)C(=O)O
Isomeric SMILES CC1=NN(C(=O)/C/1=C\c1ccc(o1)c1cc(C)c(cc1[N+](=O)[O-])C)c1ccc(cc1)C(=O)O
InChI InChI=1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12H,1-3H3,(H,29,30)/b19-12-
InChI Key HEKJYZZSCQBJGB-UNOMPAQXSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[(4Z)-4-{[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
Database Links
CAS Registry No. 328968-36-1
ChEMBL Ligand CHEMBL1797936
GtoPdb PubChem SID 178103583
PubChem CID 1285941
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Search UniChem for chemical match using the InChIKey HEKJYZZSCQBJGB-UNOMPAQXSA-N
Search UniChem for chemicals with the same backbone HEKJYZZSCQBJGB

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Tocris
C 646
Cat. No. 4200