nexturastat A   Click here for help

GtoPdb Ligand ID: 7504

Synonyms: S7473
PDB Ligand
Compound class: Synthetic organic
Comment: Nexturastat A is a potent and selective HDAC6 inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 81.67
Molecular weight 341.17
XLogP 3.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCN(C(=O)Nc1ccccc1)Cc1ccc(cc1)C(=O)NO
Isomeric SMILES CCCCN(C(=O)Nc1ccccc1)Cc1ccc(cc1)C(=O)NO
InChI InChI=1S/C19H23N3O3/c1-2-3-13-22(19(24)20-17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
InChI Key JZWXMCPARMXZQV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-{[butyl(phenylcarbamoyl)amino]methyl}-N-hydroxybenzamide
Synonyms Click here for help
S7473
Database Links Click here for help
CAS Registry No. 1403783-31-2
ChEMBL Ligand CHEMBL2179618
GtoPdb PubChem SID 187051806
PubChem CID 71462653
RCSB PDB Ligand N4R
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